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

C15H19ClFNO3S2 — CID 58713233

IUPAC6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(C[C@H](C)O)S(=O)(=O)c1sc2cc(Cl)c(F)cc2c1C
InChIInChI=1S/C15H19ClFNO3S2/c1-4-5-18(8-9(2)19)23(20,21)15-10(3)11-6-13(17)12(16)7-14(11)22-15/h6-7,9,19H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyPSMMXQGTCJOTBI-VIFPVBQESA-N
MW379.91 g/mol
LogP3.78
Rot. Bonds6

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

6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 58713233) has the molecular formula C15H19ClFNO3S2 and a molecular weight of 379.91 g/mol. Its IUPAC name is 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID58713233
Molecular FormulaC15H19ClFNO3S2
Molecular Weight379.91 g/mol
Exact Mass379.05
IUPAC Name6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(C[C@H](C)O)S(=O)(=O)c1sc2cc(Cl)c(F)cc2c1C
InChIInChI=1S/C15H19ClFNO3S2/c1-4-5-18(8-9(2)19)23(20,21)15-10(3)11-6-13(17)12(16)7-14(11)22-15/h6-7,9,19H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyPSMMXQGTCJOTBI-VIFPVBQESA-N
XLogP3.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 58713358
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
5-chloro-3-ethyl-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713104
[(2S)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl] methanesulfonate
CID 58713117
5-chloro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713173
5-chloro-N-(1-hydroxypropan-2-yl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713216
5-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713272
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
5-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713309

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (CID 58713233) is 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(C[C@H](C)O)S(=O)(=O)c1sc2cc(Cl)c(F)cc2c1C.
What is the InChIKey of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is PSMMXQGTCJOTBI-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19ClFNO3S2/c1-4-5-18(8-9(2)19)23(20,21)15-10(3)11-6-13(17)12(16)7-14(11)22-15/h6-7,9,19H,4-5,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide has a molecular weight of 379.91 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 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-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).