5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

C14H13BrF3N3O4S — CID 139452863

IUPAC5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Br)cc1
InChIInChI=1S/C14H13BrF3N3O4S/c1-25-9-2-4-10(5-3-9)26(23,24)20-13(22)11-12(15)21(8-19-11)7-6-14(16,17)18/h2-5,8H,6-7H2,1H3,(H,20,22)
InChIKeySJVKNQVHAFRQHQ-UHFFFAOYSA-N
MW456.24 g/mol
LogP2.73
Rot. Bonds6

About 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (PubChem CID 139452863) has the molecular formula C14H13BrF3N3O4S and a molecular weight of 456.24 g/mol. Its IUPAC name is 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
PubChem CID139452863
Molecular FormulaC14H13BrF3N3O4S
Molecular Weight456.24 g/mol
Exact Mass454.98
IUPAC Name5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Br)cc1
InChIInChI=1S/C14H13BrF3N3O4S/c1-25-9-2-4-10(5-3-9)26(23,24)20-13(22)11-12(15)21(8-19-11)7-6-14(16,17)18/h2-5,8H,6-7H2,1H3,(H,20,22)
InChIKeySJVKNQVHAFRQHQ-UHFFFAOYSA-N
XLogP2.73
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The IUPAC name of 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (CID 139452863) is 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Br)cc1.
What is the InChIKey of 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The InChIKey is SJVKNQVHAFRQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O4S/c1-25-9-2-4-10(5-3-9)26(23,24)20-13(22)11-12(15)21(8-19-11)7-6-14(16,17)18/h2-5,8H,6-7H2,1H3,(H,20,22).
What are the key properties of 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide has a molecular weight of 456.24 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139452863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).