4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide

C12H11ClN4O4S — CID 2777388

IUPAC4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O4S/c13-11-4-3-10(9-12(11)17(18)19)22(20,21)16(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2
InChIKeyAQWMRWWYEAOMJA-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.07
Rot. Bonds7

About 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide

4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide (PubChem CID 2777388) has the molecular formula C12H11ClN4O4S and a molecular weight of 342.76 g/mol. Its IUPAC name is 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
PubChem CID2777388
Molecular FormulaC12H11ClN4O4S
Molecular Weight342.76 g/mol
Exact Mass342.02
IUPAC Name4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O4S/c13-11-4-3-10(9-12(11)17(18)19)22(20,21)16(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2
InChIKeyAQWMRWWYEAOMJA-UHFFFAOYSA-N
XLogP2.07
TPSA128.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
N-[4-[bis(2-cyanoethyl)sulfamoyl]-2-chlorophenyl]acetamide
CID 3504516
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 65479793
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide (CID 2777388) is 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide?
The InChIKey is AQWMRWWYEAOMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4S/c13-11-4-3-10(9-12(11)17(18)19)22(20,21)16(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2.
What are the key properties of 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide?
4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide has a molecular weight of 342.76 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2777388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).