2-[4-(2,4-dichlorobenzenesulfonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-(2,4-dichlorobenzenesulfonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

CAS: 478256-91-6

Formula: C19H20Cl2N4O2S

SMILES: CC1=CC(C)=C(C#N)C(=N1)N1CCCN(CC1)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1

IUPAC: 2-[4-(2,4-dichlorobenzenesulfonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

InChI: InChI=1S/C19H20Cl2N4O2S/c1-13-10-14(2)23-19(16(13)12-22)24-6-3-7-25(9-8-24)28(26,27)18-5-4-15(20)11-17(18)21/h4-5,10-11H,3,6-9H2,1-2H3

Composition: C (51.94%), H (4.59%), Cl (16.14%), N (12.75%), O (7.28%), S (7.30%)

Molar Mass: 439.36

Atom Count: 48

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	438.0684025
Formal Charge	0
FSP3	0.37
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
InChIKey	MWBSBWXNNYBNOL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	112.54
Topological Polar Surface Area	77.3
Polarizability	43.13
Ring Count	3
Rotatable Bond Count	2

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