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

C12H8Br2F3NO3S2 — CID 4678259

IUPAC4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(Br)c(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C12H8Br2F3NO3S2/c1-21-9-3-2-6(4-7(9)12(15,16)17)18-23(19,20)10-5-8(13)11(14)22-10/h2-5,18H,1H3
InChIKeyUZQNCEXRBCJAAW-UHFFFAOYSA-N
MW495.14 g/mol
LogP5.10
Rot. Bonds4

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

4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 4678259) has the molecular formula C12H8Br2F3NO3S2 and a molecular weight of 495.14 g/mol. Its IUPAC name is 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID4678259
Molecular FormulaC12H8Br2F3NO3S2
Molecular Weight495.14 g/mol
Exact Mass492.83
IUPAC Name4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(Br)c(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C12H8Br2F3NO3S2/c1-21-9-3-2-6(4-7(9)12(15,16)17)18-23(19,20)10-5-8(13)11(14)22-10/h2-5,18H,1H3
InChIKeyUZQNCEXRBCJAAW-UHFFFAOYSA-N
XLogP5.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.14
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 4678259) is 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is COc1ccc(NS(=O)(=O)c2cc(Br)c(Br)s2)cc1C(F)(F)F.
What is the InChIKey of 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is UZQNCEXRBCJAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2F3NO3S2/c1-21-9-3-2-6(4-7(9)12(15,16)17)18-23(19,20)10-5-8(13)11(14)22-10/h2-5,18H,1H3.
What are the key properties of 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 495.14 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[4-methoxy-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4678259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).