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

C13H13BrFNO3S2 — CID 75431295

IUPAC5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCC(O)c2ccc(F)cc2)sc1Br
InChIInChI=1S/C13H13BrFNO3S2/c1-8-6-12(20-13(8)14)21(18,19)16-7-11(17)9-2-4-10(15)5-3-9/h2-6,11,16-17H,7H2,1H3
InChIKeyPXRNSBHNUQTPET-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.97
Rot. Bonds5

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

5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide (PubChem CID 75431295) 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]-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide
PubChem CID75431295
Molecular FormulaC13H13BrFNO3S2
Molecular Weight394.29 g/mol
Exact Mass392.95
IUPAC Name5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCC(O)c2ccc(F)cc2)sc1Br
InChIInChI=1S/C13H13BrFNO3S2/c1-8-6-12(20-13(8)14)21(18,19)16-7-11(17)9-2-4-10(15)5-3-9/h2-6,11,16-17H,7H2,1H3
InChIKeyPXRNSBHNUQTPET-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)-3-methylbenzenesulfonamide
CID 56764044
1-(4-fluorophenyl)-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)methanesulfonamide
CID 56764045
N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-5-methylthiophene-2-sulfonamide
CID 56765475
5-bromo-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)thiophene-2-sulfonamide
CID 56765494
5-bromo-N-(2-hydroxy-2-phenylpropyl)thiophene-2-sulfonamide
CID 56765391
2,6-difluoro-N-(2-hydroxy-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 52992630
4-fluoro-N-(3-hydroxy-3-(thiophen-2-yl)propyl)-2-methylbenzenesulfonamide
CID 71787851
N-[2-(3-fluorophenyl)-2-methoxyethyl]-5-methylthiophene-2-sulfonamide
CID 73168429
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-3-sulfonamide
CID 21098591
5-Bromothiophene-2-sulfonic acid [2-(4-fluorophenyl)-2-hydroxyethyl]-methyl-amide
CID 21098651
5-Bromothiophene-2-sulfonic acid[2-(4-fluorophenyl)-2-methoxyethyl]-methyl-amide
CID 21098652
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-2-sulfonamide
CID 112406705

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide (CID 75431295) is 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NCC(O)c2ccc(F)cc2)sc1Br.
What is the InChIKey of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
The InChIKey is PXRNSBHNUQTPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S2/c1-8-6-12(20-13(8)14)21(18,19)16-7-11(17)9-2-4-10(15)5-3-9/h2-6,11,16-17H,7H2,1H3.
What are the key properties of 5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
5-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide has a molecular weight of 394.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 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]-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 75431295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).