4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C33H36FN7O5S2 — CID 99660451

About 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 99660451) has the molecular formula C33H36FN7O5S2 and a molecular weight of 693.83 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 99660451
• Molecular Formula: C33H36FN7O5S2
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.22
• IUPAC Name: 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(F)cc3)n2C)cc1
• InChI: InChI=1S/C33H36FN7O5S2/c1-5-40(6-2)48(44,45)27-17-11-24(12-18-27)32(43)35-20-30-36-37-33(39(30)3)47-21-31(42)41-29(23-7-13-25(34)14-8-23)19-28(38-41)22-9-15-26(46-4)16-10-22/h7-18,29H,5-6,19-21H2,1-4H3,(H,35,43)/t29-/m1/s1
• InChIKey: YGDRWILEPXJMTA-GDLZYMKVSA-N
• XLogP: 4.39
• TPSA: 139.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 99660451) is 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(F)cc3)n2C)cc1.

What is the InChIKey of 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is YGDRWILEPXJMTA-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H36FN7O5S2/c1-5-40(6-2)48(44,45)27-17-11-24(12-18-27)32(43)35-20-30-36-37-33(39(30)3)47-21-31(42)41-29(23-7-13-25(34)14-8-23)19-28(38-41)22-9-15-26(46-4)16-10-22/h7-18,29H,5-6,19-21H2,1-4H3,(H,35,43)/t29-/m1/s1.

What are the key properties of 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?

4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 693.83 g/mol, XLogP of 4.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 99660451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).