4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

C17H20ClN3O4S — CID 26455517

IUPAC4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20ClN3O4S/c1-3-20(4-2)26(24,25)15-9-10-16(17(11-15)21(22)23)19-12-13-5-7-14(18)8-6-13/h5-11,19H,3-4,12H2,1-2H3
InChIKeyXULHIQLOYIENKU-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.89
Rot. Bonds8

About 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 26455517) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID26455517
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20ClN3O4S/c1-3-20(4-2)26(24,25)15-9-10-16(17(11-15)21(22)23)19-12-13-5-7-14(18)8-6-13/h5-11,19H,3-4,12H2,1-2H3
InChIKeyXULHIQLOYIENKU-UHFFFAOYSA-N
XLogP3.89
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
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

4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide
CID 9030568
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
CID 46410826
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide
CID 11192363

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 26455517) is 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is XULHIQLOYIENKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-3-20(4-2)26(24,25)15-9-10-16(17(11-15)21(22)23)19-12-13-5-7-14(18)8-6-13/h5-11,19H,3-4,12H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 397.88 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26455517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).