5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide

C12H14FNO3S2 — CID 86608160

IUPAC5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCC(C)O)sc2ccc(F)cc12
InChIInChI=1S/C12H14FNO3S2/c1-7(15)6-14-19(16,17)12-8(2)10-5-9(13)3-4-11(10)18-12/h3-5,7,14-15H,6H2,1-2H3
InChIKeyKXNPQKBYRHPDIV-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.01
Rot. Bonds4

About 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide

5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 86608160) has the molecular formula C12H14FNO3S2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID86608160
Molecular FormulaC12H14FNO3S2
Molecular Weight303.38 g/mol
Exact Mass303.04
IUPAC Name5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCC(C)O)sc2ccc(F)cc12
InChIInChI=1S/C12H14FNO3S2/c1-7(15)6-14-19(16,17)12-8(2)10-5-9(13)3-4-11(10)18-12/h3-5,7,14-15H,6H2,1-2H3
InChIKeyKXNPQKBYRHPDIV-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide (CID 86608160) is 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCC(C)O)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is KXNPQKBYRHPDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S2/c1-7(15)6-14-19(16,17)12-8(2)10-5-9(13)3-4-11(10)18-12/h3-5,7,14-15H,6H2,1-2H3.
What are the key properties of 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide?
5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 303.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 86608160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).