5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide

C16H22ClNO3S2 — CID 58713173

IUPAC5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(O)CC)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C16H22ClNO3S2/c1-4-8-18(10-13(19)5-2)23(20,21)16-11(3)14-9-12(17)6-7-15(14)22-16/h6-7,9,13,19H,4-5,8,10H2,1-3H3
InChIKeyMYTOTHLODOPQMH-UHFFFAOYSA-N
MW375.94 g/mol
LogP4.03
Rot. Bonds7

About 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide

5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 58713173) has the molecular formula C16H22ClNO3S2 and a molecular weight of 375.94 g/mol. Its IUPAC name is 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID58713173
Molecular FormulaC16H22ClNO3S2
Molecular Weight375.94 g/mol
Exact Mass375.07
IUPAC Name5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(O)CC)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C16H22ClNO3S2/c1-4-8-18(10-13(19)5-2)23(20,21)16-11(3)14-9-12(17)6-7-15(14)22-16/h6-7,9,13,19H,4-5,8,10H2,1-3H3
InChIKeyMYTOTHLODOPQMH-UHFFFAOYSA-N
XLogP4.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (CID 58713173) is 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(CC(O)CC)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is MYTOTHLODOPQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3S2/c1-4-8-18(10-13(19)5-2)23(20,21)16-11(3)14-9-12(17)6-7-15(14)22-16/h6-7,9,13,19H,4-5,8,10H2,1-3H3.
What are the key properties of 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide has a molecular weight of 375.94 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).