5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide

C13H13BrFNO3S2 — CID 21098651

IUPAC5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H13BrFNO3S2/c1-16(21(18,19)13-7-6-12(14)20-13)8-11(17)9-2-4-10(15)5-3-9/h2-7,11,17H,8H2,1H3
InChIKeyPZHKQUCRCVOIGR-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.00
Rot. Bonds5

About 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide

5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 21098651) has the molecular formula C13H13BrFNO3S2 and a molecular weight of 394.29 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide
PubChem CID21098651
Molecular FormulaC13H13BrFNO3S2
Molecular Weight394.29 g/mol
Exact Mass392.95
IUPAC Name5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H13BrFNO3S2/c1-16(21(18,19)13-7-6-12(14)20-13)8-11(17)9-2-4-10(15)5-3-9/h2-7,11,17H,8H2,1H3
InChIKeyPZHKQUCRCVOIGR-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide (CID 21098651) is 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide is CN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is PZHKQUCRCVOIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S2/c1-16(21(18,19)13-7-6-12(14)20-13)8-11(17)9-2-4-10(15)5-3-9/h2-7,11,17H,8H2,1H3.
What are the key properties of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide?
5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 394.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 21098651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).