N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide

C13H14F3NO3S2 — CID 58713367

IUPACN-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC[C@H](C)O)sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H14F3NO3S2/c1-7(18)6-17-22(19,20)12-8(2)10-5-9(13(14,15)16)3-4-11(10)21-12/h3-5,7,17-18H,6H2,1-2H3/t7-/m0/s1
InChIKeyVEAKNHKGJMPMPY-ZETCQYMHSA-N
MW353.39 g/mol
LogP2.89
Rot. Bonds4

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

N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (PubChem CID 58713367) has the molecular formula C13H14F3NO3S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
PubChem CID58713367
Molecular FormulaC13H14F3NO3S2
Molecular Weight353.39 g/mol
Exact Mass353.04
IUPAC NameN-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC[C@H](C)O)sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H14F3NO3S2/c1-7(18)6-17-22(19,20)12-8(2)10-5-9(13(14,15)16)3-4-11(10)21-12/h3-5,7,17-18H,6H2,1-2H3/t7-/m0/s1
InChIKeyVEAKNHKGJMPMPY-ZETCQYMHSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (CID 58713367) is N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NC[C@H](C)O)sc2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is VEAKNHKGJMPMPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14F3NO3S2/c1-7(18)6-17-22(19,20)12-8(2)10-5-9(13(14,15)16)3-4-11(10)21-12/h3-5,7,17-18H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 353.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).