4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide

C15H15Cl2N3O4S — CID 9183682

IUPAC4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)Cc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15Cl2N3O4S/c1-18-25(23,24)11-4-6-14(15(8-11)20(21)22)19(2)9-10-3-5-12(16)13(17)7-10/h3-8,18H,9H2,1-2H3
InChIKeyXFJGIYVVBAHKCP-UHFFFAOYSA-N
MW404.28 g/mol
LogP3.45
Rot. Bonds6

About 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9183682) has the molecular formula C15H15Cl2N3O4S and a molecular weight of 404.28 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9183682
Molecular FormulaC15H15Cl2N3O4S
Molecular Weight404.28 g/mol
Exact Mass403.02
IUPAC Name4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)Cc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15Cl2N3O4S/c1-18-25(23,24)11-4-6-14(15(8-11)20(21)22)19(2)9-10-3-5-12(16)13(17)7-10/h3-8,18H,9H2,1-2H3
InChIKeyXFJGIYVVBAHKCP-UHFFFAOYSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 53.45
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'}

Analyze 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide 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

4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 87015782
4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
CID 9281906
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 18144592
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 9183682) is 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)Cc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XFJGIYVVBAHKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O4S/c1-18-25(23,24)11-4-6-14(15(8-11)20(21)22)19(2)9-10-3-5-12(16)13(17)7-10/h3-8,18H,9H2,1-2H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 404.28 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9183682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).