4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide

C14H8Br2F3N3O2S2 — CID 3864870

IUPAC4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H8Br2F3N3O2S2/c15-10-7-12(25-13(10)16)26(23,24)21-8-1-3-9(4-2-8)22-6-5-11(20-22)14(17,18)19/h1-7,21H
InChIKeyKHOJGHBYZUNOLO-UHFFFAOYSA-N
MW531.17 g/mol
LogP5.28
Rot. Bonds4

About 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide

4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 3864870) has the molecular formula C14H8Br2F3N3O2S2 and a molecular weight of 531.17 g/mol. Its IUPAC name is 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide
PubChem CID3864870
Molecular FormulaC14H8Br2F3N3O2S2
Molecular Weight531.17 g/mol
Exact Mass528.84
IUPAC Name4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H8Br2F3N3O2S2/c15-10-7-12(25-13(10)16)26(23,24)21-8-1-3-9(4-2-8)22-6-5-11(20-22)14(17,18)19/h1-7,21H
InChIKeyKHOJGHBYZUNOLO-UHFFFAOYSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.17
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide (CID 3864870) is 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is KHOJGHBYZUNOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2F3N3O2S2/c15-10-7-12(25-13(10)16)26(23,24)21-8-1-3-9(4-2-8)22-6-5-11(20-22)14(17,18)19/h1-7,21H.
What are the key properties of 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide?
4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 531.17 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3864870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).