2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline

C13H20ClNO4S — CID 115923136

IUPAC2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline
SMILESCCS(=O)(=O)CC(C)Nc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C13H20ClNO4S/c1-5-20(16,17)8-9(2)15-11-7-13(19-4)12(18-3)6-10(11)14/h6-7,9,15H,5,8H2,1-4H3
InChIKeyIPVUOHJIIFGFOV-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.59
Rot. Bonds7

About 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline

2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline (PubChem CID 115923136) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline
PubChem CID115923136
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline
SMILESCCS(=O)(=O)CC(C)Nc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C13H20ClNO4S/c1-5-20(16,17)8-9(2)15-11-7-13(19-4)12(18-3)6-10(11)14/h6-7,9,15H,5,8H2,1-4H3
InChIKeyIPVUOHJIIFGFOV-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline 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-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline
CID 115916509
2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
CID 43712475
2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629899
2-chloro-4,5-dimethoxy-N-propylaniline
CID 43712569
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 46568251
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630
3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
CID 115917397
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
CID 115929935
4-chloro-N-hex-5-en-2-yl-2,5-dimethoxyaniline
CID 113429521
4-chloro-2,5-dimethoxy-N-(2-propylsulfonylethyl)aniline
CID 106722958
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline?
The IUPAC name of 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline (CID 115923136) is 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline is CCS(=O)(=O)CC(C)Nc1cc(OC)c(OC)cc1Cl.
What is the InChIKey of 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline?
The InChIKey is IPVUOHJIIFGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-5-20(16,17)8-9(2)15-11-7-13(19-4)12(18-3)6-10(11)14/h6-7,9,15H,5,8H2,1-4H3.
What are the key properties of 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline?
2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline has a molecular weight of 321.83 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline is sourced from PubChem (CID 115923136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).