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

C28H28FN7O4S3 — CID 99660480

IUPAC4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C28H28FN7O4S3/c1-34(2)43(39,40)21-12-8-19(9-13-21)27(38)30-16-25-31-32-28(35(25)3)42-17-26(37)36-23(18-6-10-20(29)11-7-18)15-22(33-36)24-5-4-14-41-24/h4-14,23H,15-17H2,1-3H3,(H,30,38)/t23-/m1/s1
InChIKeyKKCATKGCYLZVRD-HSZRJFAPSA-N
MW641.78 g/mol
LogP3.67
Rot. Bonds10

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

4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 99660480) has the molecular formula C28H28FN7O4S3 and a molecular weight of 641.78 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID99660480
Molecular FormulaC28H28FN7O4S3
Molecular Weight641.78 g/mol
Exact Mass641.13
IUPAC Name4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C28H28FN7O4S3/c1-34(2)43(39,40)21-12-8-19(9-13-21)27(38)30-16-25-31-32-28(35(25)3)42-17-26(37)36-23(18-6-10-20(29)11-7-18)15-22(33-36)24-5-4-14-41-24/h4-14,23H,15-17H2,1-3H3,(H,30,38)/t23-/m1/s1
InChIKeyKKCATKGCYLZVRD-HSZRJFAPSA-N
XLogP3.67
TPSA129.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(dimethylsulfamoyl)-N-[[4-methyl-5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99656023
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4995990
3-fluoro-N-[[5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 98177058
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
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660724
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4252614
N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 99655900
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3644803
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 5001382
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4232099
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4053031
N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99665388

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 99660480) is 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-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-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2C)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is KKCATKGCYLZVRD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28FN7O4S3/c1-34(2)43(39,40)21-12-8-19(9-13-21)27(38)30-16-25-31-32-28(35(25)3)42-17-26(37)36-23(18-6-10-20(29)11-7-18)15-22(33-36)24-5-4-14-41-24/h4-14,23H,15-17H2,1-3H3,(H,30,38)/t23-/m1/s1.
What are the key properties of 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 641.78 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 99660480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).