N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C29H26BrF3N6O4S2 — CID 43948144

About N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 43948144) has the molecular formula C29H26BrF3N6O4S2 and a molecular weight of 723.60 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 43948144
• Molecular Formula: C29H26BrF3N6O4S2
• Molecular Weight: 723.60 g/mol
• Exact Mass: 722.06
• IUPAC Name: N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccc(Br)cc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H26BrF3N6O4S2/c30-20-9-11-21(12-10-20)39-25(17-34-27(41)19-7-13-22(14-8-19)45(42,43)38-15-3-4-16-38)36-37-28(39)44-18-26(40)35-24-6-2-1-5-23(24)29(31,32)33/h1-2,5-14H,3-4,15-18H2,(H,34,41)(H,35,40)
• InChIKey: XPUHZYNQSCCVJV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 43948144) is N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccc(Br)cc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The InChIKey is XPUHZYNQSCCVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrF3N6O4S2/c30-20-9-11-21(12-10-20)39-25(17-34-27(41)19-7-13-22(14-8-19)45(42,43)38-15-3-4-16-38)36-37-28(39)44-18-26(40)35-24-6-2-1-5-23(24)29(31,32)33/h1-2,5-14H,3-4,15-18H2,(H,34,41)(H,35,40).

What are the key properties of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 723.60 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43948144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).