4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide

C9H8ClN3O4S — CID 61124832

IUPAC4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,1H3
InChIKeyCXPOKWHEHOPLIW-UHFFFAOYSA-N
MW289.70 g/mol
LogP1.44
Rot. Bonds4

About 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide

4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide (PubChem CID 61124832) has the molecular formula C9H8ClN3O4S and a molecular weight of 289.70 g/mol. Its IUPAC name is 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
PubChem CID61124832
Molecular FormulaC9H8ClN3O4S
Molecular Weight289.70 g/mol
Exact Mass288.99
IUPAC Name4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,1H3
InChIKeyCXPOKWHEHOPLIW-UHFFFAOYSA-N
XLogP1.44
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
4-chloro-N-(1-cyanoethyl)-2-methylbenzenesulfonamide
CID 75389587
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide
CID 97061579
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 43501924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide (CID 61124832) is 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide is CC(C#N)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide?
The InChIKey is CXPOKWHEHOPLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,1H3.
What are the key properties of 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide?
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide has a molecular weight of 289.70 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61124832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).