N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C29H25Cl2F3N6O4S2 — CID 43948134

About N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 43948134) has the molecular formula C29H25Cl2F3N6O4S2 and a molecular weight of 713.59 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 43948134
• Molecular Formula: C29H25Cl2F3N6O4S2
• Molecular Weight: 713.59 g/mol
• Exact Mass: 712.07
• IUPAC Name: N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]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-c1cccc(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C29H25Cl2F3N6O4S2/c30-20-4-3-5-21(15-20)40-25(16-35-27(42)18-6-9-22(10-7-18)46(43,44)39-12-1-2-13-39)37-38-28(40)45-17-26(41)36-24-14-19(29(32,33)34)8-11-23(24)31/h3-11,14-15H,1-2,12-13,16-17H2,(H,35,42)(H,36,41)
• InChIKey: LDDQOGWAWYJHNS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 43948134) is N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

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

The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]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-c1cccc(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is LDDQOGWAWYJHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F3N6O4S2/c30-20-4-3-5-21(15-20)40-25(16-35-27(42)18-6-9-22(10-7-18)46(43,44)39-12-1-2-13-39)37-38-28(40)45-17-26(41)36-24-14-19(29(32,33)34)8-11-23(24)31/h3-11,14-15H,1-2,12-13,16-17H2,(H,35,42)(H,36,41).

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

N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 713.59 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chlorophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43948134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).