4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide

C15H17N3O4S — CID 4718991

IUPAC4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H17N3O4S/c16-23(21,22)15-7-3-12(4-8-15)9-10-17-11-13-1-5-14(6-2-13)18(19)20/h1-8,17H,9-11H2,(H2,16,21,22)
InChIKeyJMHICGAEAVPXNK-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.57
Rot. Bonds7

About 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4718991) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4718991
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H17N3O4S/c16-23(21,22)15-7-3-12(4-8-15)9-10-17-11-13-1-5-14(6-2-13)18(19)20/h1-8,17H,9-11H2,(H2,16,21,22)
InChIKeyJMHICGAEAVPXNK-UHFFFAOYSA-N
XLogP1.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877
N-[3-(4-nitroanilino)propyl]-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 17066812
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
4-[2-(pyridin-3-ylmethylamino)ethyl]benzenesulfonamide
CID 4718104
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide (CID 4718991) is 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is JMHICGAEAVPXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c16-23(21,22)15-7-3-12(4-8-15)9-10-17-11-13-1-5-14(6-2-13)18(19)20/h1-8,17H,9-11H2,(H2,16,21,22).
What are the key properties of 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 335.38 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4718991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).