3-nitro-4-(2-phenoxyanilino)benzenesulfonamide

C18H15N3O5S — CID 22730653

IUPAC3-nitro-4-(2-phenoxyanilino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccccc2Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S/c19-27(24,25)14-10-11-15(17(12-14)21(22)23)20-16-8-4-5-9-18(16)26-13-6-2-1-3-7-13/h1-12,20H,(H2,19,24,25)
InChIKeyFKNJPDRZHRUKSO-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.78
Rot. Bonds6

About 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide

3-nitro-4-(2-phenoxyanilino)benzenesulfonamide (PubChem CID 22730653) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(2-phenoxyanilino)benzenesulfonamide
PubChem CID22730653
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name3-nitro-4-(2-phenoxyanilino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccccc2Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S/c19-27(24,25)14-10-11-15(17(12-14)21(22)23)20-16-8-4-5-9-18(16)26-13-6-2-1-3-7-13/h1-12,20H,(H2,19,24,25)
InChIKeyFKNJPDRZHRUKSO-UHFFFAOYSA-N
XLogP3.78
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.78
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

4-hydroxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 31579159
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
2-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4142655
4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
CID 55680633
methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
CID 108778443
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide (CID 22730653) is 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ccccc2Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide?
The InChIKey is FKNJPDRZHRUKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c19-27(24,25)14-10-11-15(17(12-14)21(22)23)20-16-8-4-5-9-18(16)26-13-6-2-1-3-7-13/h1-12,20H,(H2,19,24,25).
What are the key properties of 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide?
3-nitro-4-(2-phenoxyanilino)benzenesulfonamide has a molecular weight of 385.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-phenoxyanilino)benzenesulfonamide is sourced from PubChem (CID 22730653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).