4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline

C15H15ClN2O4S — CID 54220333

IUPAC4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-17(2)12-5-3-11(4-6-12)10-23(21,22)13-7-8-14(16)15(9-13)18(19)20/h3-9H,10H2,1-2H3
InChIKeyQCDFTBNMKUFHRF-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.29
Rot. Bonds5

About 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline

4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline (PubChem CID 54220333) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline
PubChem CID54220333
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-17(2)12-5-3-11(4-6-12)10-23(21,22)13-7-8-14(16)15(9-13)18(19)20/h3-9H,10H2,1-2H3
InChIKeyQCDFTBNMKUFHRF-UHFFFAOYSA-N
XLogP3.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide
CID 121414639
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 31391193
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108780347
N,N-dimethyl-4-(nitromethylsulfonyl)aniline
CID 141000691
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
CID 84748207
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline (CID 54220333) is 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline is CN(C)c1ccc(CS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline?
The InChIKey is QCDFTBNMKUFHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-17(2)12-5-3-11(4-6-12)10-23(21,22)13-7-8-14(16)15(9-13)18(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline?
4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline has a molecular weight of 354.82 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 54220333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).