3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide

C12H17ClN2O5S — CID 79557203

IUPAC3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)CC(C)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O5S/c1-3-20-10-4-5-11(12(6-10)15(16)17)14-21(18,19)8-9(2)7-13/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyZIPWIHWKLJHYAK-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.61
Rot. Bonds8

About 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide

3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide (PubChem CID 79557203) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide
PubChem CID79557203
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)CC(C)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O5S/c1-3-20-10-4-5-11(12(6-10)15(16)17)14-21(18,19)8-9(2)7-13/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyZIPWIHWKLJHYAK-UHFFFAOYSA-N
XLogP2.61
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide 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

N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 75394401
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
4-ethoxy-N,N-dimethyl-2-nitrobenzenesulfonamide
CID 117059190
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide (CID 79557203) is 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide is CCOc1ccc(NS(=O)(=O)CC(C)CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide?
The InChIKey is ZIPWIHWKLJHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-3-20-10-4-5-11(12(6-10)15(16)17)14-21(18,19)8-9(2)7-13/h4-6,9,14H,3,7-8H2,1-2H3.
What are the key properties of 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide has a molecular weight of 336.80 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79557203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).