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3-[4-(cyanomethyl)phenyl]-1-(4-methylbenzenesulfonyl)urea

3-[4-(cyanomethyl)phenyl]-1-(4-methylbenzenesulfonyl)urea

CAS: 128924-18-5

Formula: C16H15N3O3S

SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(CC#N)C=C1

IUPAC: 3-[4-(cyanomethyl)phenyl]-1-(4-methylbenzenesulfonyl)urea

InChI: InChI=1S/C16H15N3O3S/c1-12-2-8-15(9-3-12)23(21,22)19-16(20)18-14-6-4-13(5-7-14)10-11-17/h2-9H,10H2,1H3,(H2,18,19,20)

Composition: C (58.35%), H (4.59%), N (12.76%), O (14.57%), S (9.73%)

Molar Mass: 329.37

Atom Count: 38

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 329.083412529
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey MWKMFXIVBOWDOV-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 88.24
Topological Polar Surface Area 99.06
Polarizability 33.54
Ring Count 2
Rotatable Bond Count 3

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 128924-18-5 $51.35-$86.31$51.35$63.37$86.31
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