3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide

C13H20ClNO4S — CID 65113185

IUPAC3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H20ClNO4S/c1-4-13(16,5-2)9-15-20(17,18)10-6-7-12(19-3)11(14)8-10/h6-8,15-16H,4-5,9H2,1-3H3
InChIKeyQLIQESAKQZNPDO-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.18
Rot. Bonds7

About 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide

3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide (PubChem CID 65113185) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
PubChem CID65113185
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H20ClNO4S/c1-4-13(16,5-2)9-15-20(17,18)10-6-7-12(19-3)11(14)8-10/h6-8,15-16H,4-5,9H2,1-3H3
InChIKeyQLIQESAKQZNPDO-UHFFFAOYSA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
N-(2-ethyl-2-hydroxybutyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65113407
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174031
3-chloro-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-4-methoxybenzenesulfonamide
CID 95983496
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-chloro-N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-4-methoxybenzenesulfonamide
CID 126852183
3-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-methoxybenzenesulfonamide
CID 90535542
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79814367
3-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methoxybenzenesulfonamide
CID 103835165
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
CID 63888398
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
CID 103835507
3-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide (CID 65113185) is 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide is CCC(O)(CC)CNS(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide?
The InChIKey is QLIQESAKQZNPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-4-13(16,5-2)9-15-20(17,18)10-6-7-12(19-3)11(14)8-10/h6-8,15-16H,4-5,9H2,1-3H3.
What are the key properties of 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide?
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide has a molecular weight of 321.83 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 65113185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).