2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile

C12H14ClN3O2S — CID 115752147

IUPAC2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c13-12-8-11(3-2-10(12)9-14)19(17,18)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2
InChIKeyNCGNQHNEJOTORV-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.20
Rot. Bonds2

About 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile

2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile (PubChem CID 115752147) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
PubChem CID115752147
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c13-12-8-11(3-2-10(12)9-14)19(17,18)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2
InChIKeyNCGNQHNEJOTORV-UHFFFAOYSA-N
XLogP1.20
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
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2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
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2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 78876772
5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999057
5-(1,4-diazepan-1-ylsulfonyl)-1H-indole
CID 53213438
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
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5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile
CID 106265076
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile?
The IUPAC name of 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile (CID 115752147) is 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile?
The InChIKey is NCGNQHNEJOTORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-12-8-11(3-2-10(12)9-14)19(17,18)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2.
What are the key properties of 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile?
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile has a molecular weight of 299.78 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile is sourced from PubChem (CID 115752147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).