6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide

C12H13ClFNO3S2 — CID 58713358

IUPAC6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC[C@H](C)O)sc2cc(Cl)c(F)cc12
InChIInChI=1S/C12H13ClFNO3S2/c1-6(16)5-15-20(17,18)12-7(2)8-3-10(14)9(13)4-11(8)19-12/h3-4,6,15-16H,5H2,1-2H3/t6-/m0/s1
InChIKeyKHFMLISHBTWWRS-LURJTMIESA-N
MW337.83 g/mol
LogP2.66
Rot. Bonds4

About 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide

6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 58713358) has the molecular formula C12H13ClFNO3S2 and a molecular weight of 337.83 g/mol. Its IUPAC name is 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID58713358
Molecular FormulaC12H13ClFNO3S2
Molecular Weight337.83 g/mol
Exact Mass337.00
IUPAC Name6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC[C@H](C)O)sc2cc(Cl)c(F)cc12
InChIInChI=1S/C12H13ClFNO3S2/c1-6(16)5-15-20(17,18)12-7(2)8-3-10(14)9(13)4-11(8)19-12/h3-4,6,15-16H,5H2,1-2H3/t6-/m0/s1
InChIKeyKHFMLISHBTWWRS-LURJTMIESA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 58713358) is 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NC[C@H](C)O)sc2cc(Cl)c(F)cc12.
What is the InChIKey of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is KHFMLISHBTWWRS-LURJTMIESA-N. The full InChI is InChI=1S/C12H13ClFNO3S2/c1-6(16)5-15-20(17,18)12-7(2)8-3-10(14)9(13)4-11(8)19-12/h3-4,6,15-16H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 337.83 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).