N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide

C17H18N4O4S — CID 9283404

IUPACN-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Nc2cccc(C#N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4S/c1-17(2,3)20-26(24,25)14-7-8-15(16(10-14)21(22)23)19-13-6-4-5-12(9-13)11-18/h4-10,19-20H,1-3H3
InChIKeySLKRPLMJRABXRD-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.29
Rot. Bonds5

About N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide

N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide (PubChem CID 9283404) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide
PubChem CID9283404
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Nc2cccc(C#N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4S/c1-17(2,3)20-26(24,25)14-7-8-15(16(10-14)21(22)23)19-13-6-4-5-12(9-13)11-18/h4-10,19-20H,1-3H3
InChIKeySLKRPLMJRABXRD-UHFFFAOYSA-N
XLogP3.29
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.29
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

3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide (CID 9283404) is N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(Nc2cccc(C#N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide?
The InChIKey is SLKRPLMJRABXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-17(2,3)20-26(24,25)14-7-8-15(16(10-14)21(22)23)19-13-6-4-5-12(9-13)11-18/h4-10,19-20H,1-3H3.
What are the key properties of N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide?
N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide has a molecular weight of 374.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9283404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).