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

C29H31N7O4S3 — CID 99656023

IUPAC4-(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
SMILESCc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2C)cc1
InChIInChI=1S/C29H31N7O4S3/c1-19-7-9-20(10-8-19)24-16-23(25-6-5-15-41-25)33-36(24)27(37)18-42-29-32-31-26(35(29)4)17-30-28(38)21-11-13-22(14-12-21)43(39,40)34(2)3/h5-15,24H,16-18H2,1-4H3,(H,30,38)/t24-/m1/s1
InChIKeyXJCNISZBJGETND-XMMPIXPASA-N
MW637.81 g/mol
LogP3.84
Rot. Bonds10

About 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

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 (PubChem CID 99656023) has the molecular formula C29H31N7O4S3 and a molecular weight of 637.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID99656023
Molecular FormulaC29H31N7O4S3
Molecular Weight637.81 g/mol
Exact Mass637.16
IUPAC Name4-(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
SMILESCc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2C)cc1
InChIInChI=1S/C29H31N7O4S3/c1-19-7-9-20(10-8-19)24-16-23(25-6-5-15-41-25)33-36(24)27(37)18-42-29-32-31-26(35(29)4)17-30-28(38)21-11-13-22(14-12-21)43(39,40)34(2)3/h5-15,24H,16-18H2,1-4H3,(H,30,38)/t24-/m1/s1
InChIKeyXJCNISZBJGETND-XMMPIXPASA-N
XLogP3.84
TPSA129.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3569215
N-[[4-benzyl-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-nitrobenzamide
CID 3336767
4-methoxy-N-[[5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5055065
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
N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 92906504
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-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660815
3-methyl-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99655775
N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 99660215
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4172720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2C)cc1.
What is the InChIKey of 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?
The InChIKey is XJCNISZBJGETND-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31N7O4S3/c1-19-7-9-20(10-8-19)24-16-23(25-6-5-15-41-25)33-36(24)27(37)18-42-29-32-31-26(35(29)4)17-30-28(38)21-11-13-22(14-12-21)43(39,40)34(2)3/h5-15,24H,16-18H2,1-4H3,(H,30,38)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 637.81 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99656023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).