5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide

C13H16ClNO3S2 — CID 58712874

IUPAC5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCCC(CO)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H16ClNO3S2/c1-3-10(7-16)15-20(17,18)13-8(2)11-6-9(14)4-5-12(11)19-13/h4-6,10,15-16H,3,7H2,1-2H3
InChIKeyWOQIBKQWHIVCGW-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.91
Rot. Bonds5

About 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 58712874) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID58712874
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC Name5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCCC(CO)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H16ClNO3S2/c1-3-10(7-16)15-20(17,18)13-8(2)11-6-9(14)4-5-12(11)19-13/h4-6,10,15-16H,3,7H2,1-2H3
InChIKeyWOQIBKQWHIVCGW-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide (CID 58712874) is 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide is CCC(CO)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is WOQIBKQWHIVCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c1-3-10(7-16)15-20(17,18)13-8(2)11-6-9(14)4-5-12(11)19-13/h4-6,10,15-16H,3,7H2,1-2H3.
What are the key properties of 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 333.86 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58712874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).