3,4-dichloro-N-{3-cyano-4-[(4-methylphenyl)sulfanyl]phenyl}benzamide

3,4-dichloro-N-{3-cyano-4-[(4-methylphenyl)sulfanyl]phenyl}benzamide

CAS: 306980-44-9

Formula: C21H14Cl2N2OS

SMILES: CC1=CC=C(SC2=C(C=C(NC(=O)C3=CC(Cl)=C(Cl)C=C3)C=C2)C#N)C=C1

IUPAC: 3,4-dichloro-N-{3-cyano-4-[(4-methylphenyl)sulfanyl]phenyl}benzamide

InChI: InChI=1S/C21H14Cl2N2OS/c1-13-2-6-17(7-3-13)27-20-9-5-16(10-15(20)12-24)25-21(26)14-4-8-18(22)19(23)11-14/h2-11H,1H3,(H,25,26)

Composition: C (61.03%), H (3.41%), Cl (17.15%), N (6.78%), O (3.87%), S (7.76%)

Molar Mass: 413.32

Atom Count: 41

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	412.0203897
Formal Charge	0
FSP3	0.05
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	GBNJKYWKAVSUFD-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	114.65
Topological Polar Surface Area	52.89
Polarizability	42.93
Ring Count	3
Rotatable Bond Count	4

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90%	<2 Days	306980-44-9		$51.35-$86.31$51.35$63.37$86.31