4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

C15H18ClN3O4S — CID 17294132

IUPAC4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H17N3O4S.ClH/c16-23(21,22)15-6-4-12(5-7-15)8-9-17-11-13-2-1-3-14(10-13)18(19)20;/h1-7,10,17H,8-9,11H2,(H2,16,21,22);1H
InChIKeyQCKVJNLWTZJRFE-UHFFFAOYSA-N
MW371.85 g/mol
LogP2.00
Rot. Bonds7

About 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17294132) has the molecular formula C15H18ClN3O4S and a molecular weight of 371.85 g/mol. Its IUPAC name is 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17294132
Molecular FormulaC15H18ClN3O4S
Molecular Weight371.85 g/mol
Exact Mass371.07
IUPAC Name4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H17N3O4S.ClH/c16-23(21,22)15-6-4-12(5-7-15)8-9-17-11-13-2-1-3-14(10-13)18(19)20;/h1-7,10,17H,8-9,11H2,(H2,16,21,22);1H
InChIKeyQCKVJNLWTZJRFE-UHFFFAOYSA-N
XLogP2.00
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 52.00
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-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292932
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309
4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
4-[2-(pyridin-3-ylmethylamino)ethyl]benzenesulfonamide
CID 4718104
N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
CID 139963174
4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
CID 139963149

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17294132) is 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(CCNCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is QCKVJNLWTZJRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S.ClH/c16-23(21,22)15-6-4-12(5-7-15)8-9-17-11-13-2-1-3-14(10-13)18(19)20;/h1-7,10,17H,8-9,11H2,(H2,16,21,22);1H.
What are the key properties of 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 371.85 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17294132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).