3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide

C12H12ClN3O2S — CID 3731501

IUPAC3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O2S/c13-11-4-1-5-12(10-11)19(17,18)16(8-2-6-14)9-3-7-15/h1,4-5,10H,2-3,8-9H2
InChIKeyLDAOADZPKGKFOI-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.16
Rot. Bonds6

About 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide

3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide (PubChem CID 3731501) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
PubChem CID3731501
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O2S/c13-11-4-1-5-12(10-11)19(17,18)16(8-2-6-14)9-3-7-15/h1,4-5,10H,2-3,8-9H2
InChIKeyLDAOADZPKGKFOI-UHFFFAOYSA-N
XLogP2.16
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95312101
4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 2777388
4-(3-chlorophenyl)sulfonylbutanenitrile
CID 64692249
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
N-[4-[bis(2-cyanoethyl)sulfamoyl]-2-chlorophenyl]acetamide
CID 3504516
3-[(3-chlorophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 78797988
4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 65479793
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
CID 81440816
N,N-bis(2-cyanoethyl)naphthalene-1-sulfonamide
CID 4986710
3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76910565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide (CID 3731501) is 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The InChIKey is LDAOADZPKGKFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-11-4-1-5-12(10-11)19(17,18)16(8-2-6-14)9-3-7-15/h1,4-5,10H,2-3,8-9H2.
What are the key properties of 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide?
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide has a molecular weight of 297.77 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 3731501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).