4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

C19H20ClN3O2S — CID 55703269

IUPAC4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H20ClN3O2S/c1-15-13-17(20)5-8-19(15)26(24,25)23-10-2-9-22(11-12-23)18-6-3-16(14-21)4-7-18/h3-8,13H,2,9-12H2,1H3
InChIKeyZTWHUBNNODGLBB-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.42
Rot. Bonds3

About 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55703269) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
PubChem CID55703269
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H20ClN3O2S/c1-15-13-17(20)5-8-19(15)26(24,25)23-10-2-9-22(11-12-23)18-6-3-16(14-21)4-7-18/h3-8,13H,2,9-12H2,1H3
InChIKeyZTWHUBNNODGLBB-UHFFFAOYSA-N
XLogP3.42
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile
CID 55703278
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
1-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 991799
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (CID 55703269) is 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is Cc1cc(Cl)ccc1S(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ZTWHUBNNODGLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-15-13-17(20)5-8-19(15)26(24,25)23-10-2-9-22(11-12-23)18-6-3-16(14-21)4-7-18/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 389.91 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55703269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).