4-anilino-3-nitro-N-phenylbenzenesulfonamide

C18H15N3O4S — CID 21201

IUPAC4-anilino-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1
InChIInChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H
InChIKeyBBFRYSKTTHYWQZ-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.14
Rot. Bonds6

About 4-anilino-3-nitro-N-phenylbenzenesulfonamide

4-anilino-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 21201) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-anilino-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-anilino-3-nitro-N-phenylbenzenesulfonamide
PubChem CID21201
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name4-anilino-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1
InChIInChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H
InChIKeyBBFRYSKTTHYWQZ-UHFFFAOYSA-N
XLogP4.14
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
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

C.I. Acid Orange 3
CID 5284435
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
5-((4-(Aminosulphonyl)-2-nitrophenyl)amino)-2-((4-((4-(aminosulphonyl)-2-nitrophenyl)amino)phenyl)amino)benzenesulphonic acid
CID 5360390

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-anilino-3-nitro-N-phenylbenzenesulfonamide (CID 21201) is 4-anilino-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-anilino-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-anilino-3-nitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1.
What is the InChIKey of 4-anilino-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is BBFRYSKTTHYWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H.
What are the key properties of 4-anilino-3-nitro-N-phenylbenzenesulfonamide?
4-anilino-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 369.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 21201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).