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

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Related Compounds

1-[(5-Chloro-1-benzothiophen-2-yl)sulfonyl]-4-methoxypiperidine
CID 71975656
5-chloro-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]-1-benzothiophene-2-sulfonamide
CID 97596271
5-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-benzothiophene-3-sulfonamide
CID 132374671
5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 11350895
5-fluoro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713150
5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713157
N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713200
6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713233
5-chloro-N-(3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 69526563
5-chloro-N-[(2S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 69526564
5-chloro-N-(2-hydroxypropyl)-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 86761052
(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol
CID 131938314

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).