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

C17H17BrFNO4S2 — CID 21098578

IUPAC2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1c(Br)sc2c1CCCC2=O
InChIInChI=1S/C17H17BrFNO4S2/c1-20(9-14(22)10-5-7-11(19)8-6-10)26(23,24)16-12-3-2-4-13(21)15(12)25-17(16)18/h5-8,14,22H,2-4,9H2,1H3
InChIKeyRUDHDMQHRSLRRU-UHFFFAOYSA-N
MW462.36 g/mol
LogP3.52
Rot. Bonds5

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

2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (PubChem CID 21098578) has the molecular formula C17H17BrFNO4S2 and a molecular weight of 462.36 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
PubChem CID21098578
Molecular FormulaC17H17BrFNO4S2
Molecular Weight462.36 g/mol
Exact Mass460.98
IUPAC Name2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1c(Br)sc2c1CCCC2=O
InChIInChI=1S/C17H17BrFNO4S2/c1-20(9-14(22)10-5-7-11(19)8-6-10)26(23,24)16-12-3-2-4-13(21)15(12)25-17(16)18/h5-8,14,22H,2-4,9H2,1H3
InChIKeyRUDHDMQHRSLRRU-UHFFFAOYSA-N
XLogP3.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (CID 21098578) is 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is CN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1c(Br)sc2c1CCCC2=O.
What is the InChIKey of 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The InChIKey is RUDHDMQHRSLRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO4S2/c1-20(9-14(22)10-5-7-11(19)8-6-10)26(23,24)16-12-3-2-4-13(21)15(12)25-17(16)18/h5-8,14,22H,2-4,9H2,1H3.
What are the key properties of 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide has a molecular weight of 462.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 21098578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).