N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide

C16H15ClN4O4S — CID 95785196

IUPACN-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide
SMILESC[C@H](C#N)CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN4O4S/c1-11(9-18)10-19-15-7-6-12(8-16(15)21(22)23)26(24,25)20-14-5-3-2-4-13(14)17/h2-8,11,19-20H,10H2,1H3/t11-/m1/s1
InChIKeyWHQCJYYIEFGTMO-LLVKDONJSA-N
MW394.84 g/mol
LogP3.62
Rot. Bonds7

About N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide

N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 95785196) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide
PubChem CID95785196
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC NameN-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide
SMILESC[C@H](C#N)CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN4O4S/c1-11(9-18)10-19-15-7-6-12(8-16(15)21(22)23)26(24,25)20-14-5-3-2-4-13(14)17/h2-8,11,19-20H,10H2,1H3/t11-/m1/s1
InChIKeyWHQCJYYIEFGTMO-LLVKDONJSA-N
XLogP3.62
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.62
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(2-chlorophenyl)-4-(cyclopropylamino)-3-nitrobenzenesulfonamide
CID 4782863
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
3-chloro-N-(2-chlorophenyl)-4-cyanobenzenesulfonamide
CID 47309083
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 5212031

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide (CID 95785196) is N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide is C[C@H](C#N)CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is WHQCJYYIEFGTMO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-11(9-18)10-19-15-7-6-12(8-16(15)21(22)23)26(24,25)20-14-5-3-2-4-13(14)17/h2-8,11,19-20H,10H2,1H3/t11-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide?
N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 394.84 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 95785196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).