5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide

C13H14BrNO3S3 — CID 71803873

IUPAC5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H14BrNO3S3/c1-19-10-4-2-9(3-5-10)11(16)8-15-21(17,18)13-7-6-12(14)20-13/h2-7,11,15-16H,8H2,1H3
InChIKeyLPHMSENBTQYQHX-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.24
Rot. Bonds6

About 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide

5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide (PubChem CID 71803873) has the molecular formula C13H14BrNO3S3 and a molecular weight of 408.36 g/mol. Its IUPAC name is 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide
PubChem CID71803873
Molecular FormulaC13H14BrNO3S3
Molecular Weight408.36 g/mol
Exact Mass406.93
IUPAC Name5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H14BrNO3S3/c1-19-10-4-2-9(3-5-10)11(16)8-15-21(17,18)13-7-6-12(14)20-13/h2-7,11,15-16H,8H2,1H3
InChIKeyLPHMSENBTQYQHX-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide (CID 71803873) is 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide is CSc1ccc(C(O)CNS(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is LPHMSENBTQYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S3/c1-19-10-4-2-9(3-5-10)11(16)8-15-21(17,18)13-7-6-12(14)20-13/h2-7,11,15-16H,8H2,1H3.
What are the key properties of 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 408.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 71803873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).