4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide

C12H8Br2F3NO2S2 — CID 2740402

IUPAC4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br2F3NO2S2/c13-9-5-10(21-11(9)14)22(19,20)18-6-7-1-3-8(4-2-7)12(15,16)17/h1-5,18H,6H2
InChIKeyAPTPHPGFPDDSCM-UHFFFAOYSA-N
MW479.14 g/mol
LogP4.77
Rot. Bonds4

About 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide

4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide (PubChem CID 2740402) has the molecular formula C12H8Br2F3NO2S2 and a molecular weight of 479.14 g/mol. Its IUPAC name is 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide
PubChem CID2740402
Molecular FormulaC12H8Br2F3NO2S2
Molecular Weight479.14 g/mol
Exact Mass476.83
IUPAC Name4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br2F3NO2S2/c13-9-5-10(21-11(9)14)22(19,20)18-6-7-1-3-8(4-2-7)12(15,16)17/h1-5,18H,6H2
InChIKeyAPTPHPGFPDDSCM-UHFFFAOYSA-N
XLogP4.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.14
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide (CID 2740402) is 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide is O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide?
The InChIKey is APTPHPGFPDDSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2F3NO2S2/c13-9-5-10(21-11(9)14)22(19,20)18-6-7-1-3-8(4-2-7)12(15,16)17/h1-5,18H,6H2.
What are the key properties of 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide?
4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 479.14 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 2740402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).