2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide

C10H10ClN3O4S — CID 62653496

IUPAC2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
SMILESCC(C#N)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClN3O4S/c1-7(5-12)6-13-19(17,18)10-3-2-8(14(15)16)4-9(10)11/h2-4,7,13H,6H2,1H3
InChIKeyAVXTVXZONRRGIT-UHFFFAOYSA-N
MW303.73 g/mol
LogP1.69
Rot. Bonds5

About 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide

2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide (PubChem CID 62653496) has the molecular formula C10H10ClN3O4S and a molecular weight of 303.73 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
PubChem CID62653496
Molecular FormulaC10H10ClN3O4S
Molecular Weight303.73 g/mol
Exact Mass303.01
IUPAC Name2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
SMILESCC(C#N)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClN3O4S/c1-7(5-12)6-13-19(17,18)10-3-2-8(14(15)16)4-9(10)11/h2-4,7,13H,6H2,1H3
InChIKeyAVXTVXZONRRGIT-UHFFFAOYSA-N
XLogP1.69
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 51.69
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

(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
methyl 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-hydroxypropanoate
CID 103946902
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
CID 171678631
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
2-hydrazinyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 43325298
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
CID 115455394
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 103912573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide (CID 62653496) is 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide is CC(C#N)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide?
The InChIKey is AVXTVXZONRRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O4S/c1-7(5-12)6-13-19(17,18)10-3-2-8(14(15)16)4-9(10)11/h2-4,7,13H,6H2,1H3.
What are the key properties of 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide?
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide has a molecular weight of 303.73 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62653496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).