N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide

C13H20ClNO3S — CID 65032910

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)C(C)(C)C)cc1CCl
InChIInChI=1S/C13H20ClNO3S/c1-5-18-12-7-6-11(8-10(12)9-14)15-19(16,17)13(2,3)4/h6-8,15H,5,9H2,1-4H3
InChIKeyHGHVZUGHHZVKNJ-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.36
Rot. Bonds5

About N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide

N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide (PubChem CID 65032910) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
PubChem CID65032910
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)C(C)(C)C)cc1CCl
InChIInChI=1S/C13H20ClNO3S/c1-5-18-12-7-6-11(8-10(12)9-14)15-19(16,17)13(2,3)4/h6-8,15H,5,9H2,1-4H3
InChIKeyHGHVZUGHHZVKNJ-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-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

2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene
CID 65032503
N-[3-(chloromethyl)-4-ethoxyphenyl]-1-methylimidazole-4-sulfonamide
CID 65032555
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65178379
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide
CID 63246299
N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
CID 65025250
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide (CID 65032910) is N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide is CCOc1ccc(NS(=O)(=O)C(C)(C)C)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is HGHVZUGHHZVKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-5-18-12-7-6-11(8-10(12)9-14)15-19(16,17)13(2,3)4/h6-8,15H,5,9H2,1-4H3.
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide?
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 65032910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).