5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide

C16H19ClF3NO3S2 — CID 11350895

IUPAC5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCC[C@@H](CC(F)(F)F)[C@@H](CO)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C16H19ClF3NO3S2/c1-3-10(7-16(18,19)20)13(8-22)21-26(23,24)15-9(2)12-6-11(17)4-5-14(12)25-15/h4-6,10,13,21-22H,3,7-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyULDYSVCLMLWNHO-GXFFZTMASA-N
MW429.91 g/mol
LogP4.48
Rot. Bonds7

About 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 11350895) has the molecular formula C16H19ClF3NO3S2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID11350895
Molecular FormulaC16H19ClF3NO3S2
Molecular Weight429.91 g/mol
Exact Mass429.04
IUPAC Name5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCC[C@@H](CC(F)(F)F)[C@@H](CO)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C16H19ClF3NO3S2/c1-3-10(7-16(18,19)20)13(8-22)21-26(23,24)15-9(2)12-6-11(17)4-5-14(12)25-15/h4-6,10,13,21-22H,3,7-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyULDYSVCLMLWNHO-GXFFZTMASA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 11350895) is 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide is CC[C@@H](CC(F)(F)F)[C@@H](CO)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is ULDYSVCLMLWNHO-GXFFZTMASA-N. The full InChI is InChI=1S/C16H19ClF3NO3S2/c1-3-10(7-16(18,19)20)13(8-22)21-26(23,24)15-9(2)12-6-11(17)4-5-14(12)25-15/h4-6,10,13,21-22H,3,7-8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 429.91 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 11350895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).