3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide

C13H20ClNO4S — CID 79583591

IUPAC3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
SMILESCOc1cc(C)c(NS(=O)(=O)CC(C)CCl)cc1OC
InChIInChI=1S/C13H20ClNO4S/c1-9(7-14)8-20(16,17)15-11-6-13(19-4)12(18-3)5-10(11)2/h5-6,9,15H,7-8H2,1-4H3
InChIKeyCHNGUTQWXISKOX-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.63
Rot. Bonds7

About 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide

3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide (PubChem CID 79583591) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
PubChem CID79583591
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
SMILESCOc1cc(C)c(NS(=O)(=O)CC(C)CCl)cc1OC
InChIInChI=1S/C13H20ClNO4S/c1-9(7-14)8-20(16,17)15-11-6-13(19-4)12(18-3)5-10(11)2/h5-6,9,15H,7-8H2,1-4H3
InChIKeyCHNGUTQWXISKOX-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585550
3-chloro-N-(2,5-dichloro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 113445957
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
N-(4-bromo-3-methoxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 82861104
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 104725034
N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline
CID 115916509
3-chloro-N-(2-chloro-5-methylphenyl)-2-methylpropane-1-sulfonamide
CID 107629605
N-(4,5-dimethoxy-2-methylphenyl)-1-phenylmethanesulfonamide
CID 8516229
3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide
CID 79580372
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
CID 79585941
4-[(3-chloro-2-methylpropyl)sulfonylamino]-N-ethyl-3-methylbenzamide
CID 79557547
N-[4-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylphenyl]acetamide
CID 79585225

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide (CID 79583591) is 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide is COc1cc(C)c(NS(=O)(=O)CC(C)CCl)cc1OC.
What is the InChIKey of 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide?
The InChIKey is CHNGUTQWXISKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-9(7-14)8-20(16,17)15-11-6-13(19-4)12(18-3)5-10(11)2/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide has a molecular weight of 321.83 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79583591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).