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

C13H13BrFNO3S2 — CID 97325945

IUPAC5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H](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/t11-/m1/s1
InChIKeyPXRNSBHNUQTPET-LLVKDONJSA-N
MW394.29 g/mol
LogP2.97
Rot. Bonds5

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

5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide (PubChem CID 97325945) has the molecular formula C13H13BrFNO3S2 and a molecular weight of 394.29 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide
PubChem CID97325945
Molecular FormulaC13H13BrFNO3S2
Molecular Weight394.29 g/mol
Exact Mass392.95
IUPAC Name5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H](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/t11-/m1/s1
InChIKeyPXRNSBHNUQTPET-LLVKDONJSA-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide (CID 97325945) is 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NC[C@@H](O)c2ccc(F)cc2)sc1Br.
What is the InChIKey of 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
The InChIKey is PXRNSBHNUQTPET-LLVKDONJSA-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/t11-/m1/s1.
What are the key properties of 5-bromo-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide?
5-bromo-N-[(2S)-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-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 97325945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).