4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

C17H20ClN3O5S — CID 162754049

IUPAC4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(N(C)CCCl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20ClN3O5S/c1-20(10-9-18)16-8-7-15(11-17(16)21(22)23)27(24,25)19-12-13-3-5-14(26-2)6-4-13/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyNIWAUJBMSUWJSV-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.76
Rot. Bonds9

About 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 162754049) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID162754049
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(N(C)CCCl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20ClN3O5S/c1-20(10-9-18)16-8-7-15(11-17(16)21(22)23)27(24,25)19-12-13-3-5-14(26-2)6-4-13/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyNIWAUJBMSUWJSV-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)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-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate
CID 175434182
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
CID 9187566
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (CID 162754049) is 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(N(C)CCCl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is NIWAUJBMSUWJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-20(10-9-18)16-8-7-15(11-17(16)21(22)23)27(24,25)19-12-13-3-5-14(26-2)6-4-13/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 413.88 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 162754049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).