ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C31H31FN6O6S2 — CID 43948234

About ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 43948234) has the molecular formula C31H31FN6O6S2 and a molecular weight of 666.76 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 43948234
• Molecular Formula: C31H31FN6O6S2
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.17
• IUPAC Name: ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H31FN6O6S2/c1-2-44-30(41)22-5-11-24(12-6-22)34-28(39)20-45-31-36-35-27(38(31)25-13-9-23(32)10-14-25)19-33-29(40)21-7-15-26(16-8-21)46(42,43)37-17-3-4-18-37/h5-16H,2-4,17-20H2,1H3,(H,33,40)(H,34,39)
• InChIKey: KPBQTBXZWWBSBS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 152.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 43948234) is ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccc(F)cc2)cc1.

What is the InChIKey of ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is KPBQTBXZWWBSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O6S2/c1-2-44-30(41)22-5-11-24(12-6-22)34-28(39)20-45-31-36-35-27(38(31)25-13-9-23(32)10-14-25)19-33-29(40)21-7-15-26(16-8-21)46(42,43)37-17-3-4-18-37/h5-16H,2-4,17-20H2,1H3,(H,33,40)(H,34,39).

What are the key properties of ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 666.76 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 43948234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).