4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide

C17H19N3O5S — CID 55680633

IUPAC4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cccc(OC3CCCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c18-26(23,24)15-8-9-16(17(11-15)20(21)22)19-12-4-3-7-14(10-12)25-13-5-1-2-6-13/h3-4,7-11,13,19H,1-2,5-6H2,(H2,18,23,24)
InChIKeyWUWVHIRNUGRVFZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.31
Rot. Bonds6

About 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide

4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide (PubChem CID 55680633) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
PubChem CID55680633
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cccc(OC3CCCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c18-26(23,24)15-8-9-16(17(11-15)20(21)22)19-12-4-3-7-14(10-12)25-13-5-1-2-6-13/h3-4,7-11,13,19H,1-2,5-6H2,(H2,18,23,24)
InChIKeyWUWVHIRNUGRVFZ-UHFFFAOYSA-N
XLogP3.31
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.31
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-nitro-4-(2-phenoxyanilino)benzenesulfonamide
CID 22730653
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
CID 4851822
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
CID 133347698
(3-cyclopentyloxyphenyl)hydrazine
CID 55281400
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-cyclopentyloxybenzenesulfonamide
CID 43164525
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
CID 108776114
3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
CID 55516517
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide (CID 55680633) is 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(Nc2cccc(OC3CCCC3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide?
The InChIKey is WUWVHIRNUGRVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c18-26(23,24)15-8-9-16(17(11-15)20(21)22)19-12-4-3-7-14(10-12)25-13-5-1-2-6-13/h3-4,7-11,13,19H,1-2,5-6H2,(H2,18,23,24).
What are the key properties of 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide?
4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55680633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).