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

C13H11BrF3NO3S2 — CID 56765494

IUPAC5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H11BrF3NO3S2/c14-11-5-6-12(22-11)23(20,21)18-7-10(19)8-1-3-9(4-2-8)13(15,16)17/h1-6,10,18-19H,7H2
InChIKeySQMJUQJVDMEDGD-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.54
Rot. Bonds5

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

5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide (PubChem CID 56765494) has the molecular formula C13H11BrF3NO3S2 and a molecular weight of 430.27 g/mol. Its IUPAC name is 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide
PubChem CID56765494
Molecular FormulaC13H11BrF3NO3S2
Molecular Weight430.27 g/mol
Exact Mass428.93
IUPAC Name5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H11BrF3NO3S2/c14-11-5-6-12(22-11)23(20,21)18-7-10(19)8-1-3-9(4-2-8)13(15,16)17/h1-6,10,18-19H,7H2
InChIKeySQMJUQJVDMEDGD-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide (CID 56765494) is 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide is O=S(=O)(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide?
The InChIKey is SQMJUQJVDMEDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3S2/c14-11-5-6-12(22-11)23(20,21)18-7-10(19)8-1-3-9(4-2-8)13(15,16)17/h1-6,10,18-19H,7H2.
What are the key properties of 5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide has a molecular weight of 430.27 g/mol, XLogP of 3.54, 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-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 56765494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).