N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

C16H15F2NO4S2 — CID 21098677

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESO=C1CCCc2c(S(=O)(=O)NCC(O)c3ccc(F)cc3F)csc21
InChIInChI=1S/C16H15F2NO4S2/c17-9-4-5-10(12(18)6-9)14(21)7-19-25(22,23)15-8-24-16-11(15)2-1-3-13(16)20/h4-6,8,14,19,21H,1-3,7H2
InChIKeyIJHUNISYHQIAEJ-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.56
Rot. Bonds5

About N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (PubChem CID 21098677) has the molecular formula C16H15F2NO4S2 and a molecular weight of 387.43 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
PubChem CID21098677
Molecular FormulaC16H15F2NO4S2
Molecular Weight387.43 g/mol
Exact Mass387.04
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESO=C1CCCc2c(S(=O)(=O)NCC(O)c3ccc(F)cc3F)csc21
InChIInChI=1S/C16H15F2NO4S2/c17-9-4-5-10(12(18)6-9)14(21)7-19-25(22,23)15-8-24-16-11(15)2-1-3-13(16)20/h4-6,8,14,19,21H,1-3,7H2
InChIKeyIJHUNISYHQIAEJ-UHFFFAOYSA-N
XLogP2.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (CID 21098677) is N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is O=C1CCCc2c(S(=O)(=O)NCC(O)c3ccc(F)cc3F)csc21.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The InChIKey is IJHUNISYHQIAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4S2/c17-9-4-5-10(12(18)6-9)14(21)7-19-25(22,23)15-8-24-16-11(15)2-1-3-13(16)20/h4-6,8,14,19,21H,1-3,7H2.
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide has a molecular weight of 387.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 21098677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).