3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide

C17H19ClN2O6S — CID 8797806

IUPAC3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C17H19ClN2O6S/c1-11-15(18)8-14(9-16(11)20(21)22)27(23,24)19(2)10-12-5-6-13(25-3)7-17(12)26-4/h5-9H,10H2,1-4H3
InChIKeyUOSNHSNAXKJUCK-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.39
Rot. Bonds7

About 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 8797806) has the molecular formula C17H19ClN2O6S and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID8797806
Molecular FormulaC17H19ClN2O6S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C17H19ClN2O6S/c1-11-15(18)8-14(9-16(11)20(21)22)27(23,24)19(2)10-12-5-6-13(25-3)7-17(12)26-4/h5-9H,10H2,1-4H3
InChIKeyUOSNHSNAXKJUCK-UHFFFAOYSA-N
XLogP3.39
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-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

3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N-[(2,4-dimethoxyphenyl)methyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 7937784
N-[(2,4-dimethoxyphenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4885068
4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
CID 60523296
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
4-bromo-2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30329505
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide (CID 8797806) is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is UOSNHSNAXKJUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S/c1-11-15(18)8-14(9-16(11)20(21)22)27(23,24)19(2)10-12-5-6-13(25-3)7-17(12)26-4/h5-9H,10H2,1-4H3.
What are the key properties of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 414.87 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8797806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).