4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide

C27H34N4O3S — CID 53139501

IUPAC4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCC(C)CC4)c3C)cc2)c1
InChIInChI=1S/C27H34N4O3S/c1-18-12-14-30(15-13-18)35(33,34)26-21(4)29-31(22(26)5)17-23-8-10-24(11-9-23)27(32)28-25-16-19(2)6-7-20(25)3/h6-11,16,18H,12-15,17H2,1-5H3,(H,28,32)
InChIKeyCEHDWWCLZFYRRL-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.84
Rot. Bonds6

About 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide

4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide (PubChem CID 53139501) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide
PubChem CID53139501
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCC(C)CC4)c3C)cc2)c1
InChIInChI=1S/C27H34N4O3S/c1-18-12-14-30(15-13-18)35(33,34)26-21(4)29-31(22(26)5)17-23-8-10-24(11-9-23)27(32)28-25-16-19(2)6-7-20(25)3/h6-11,16,18H,12-15,17H2,1-5H3,(H,28,32)
InChIKeyCEHDWWCLZFYRRL-UHFFFAOYSA-N
XLogP4.84
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53139514
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-methylphenyl)benzamide
CID 53139500
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139538
N-(2,4-dimethylphenyl)-4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]benzamide
CID 53139440
3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 50794531
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 53139572
N-(5-chloro-2-methylphenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345111
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 53139562
N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349313
2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 9474570
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide
CID 53139475
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 53139579

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide?
The IUPAC name of 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide (CID 53139501) is 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide?
The canonical SMILES for 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide is Cc1ccc(C)c(NC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCC(C)CC4)c3C)cc2)c1.
What is the InChIKey of 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide?
The InChIKey is CEHDWWCLZFYRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18-12-14-30(15-13-18)35(33,34)26-21(4)29-31(22(26)5)17-23-8-10-24(11-9-23)27(32)28-25-16-19(2)6-7-20(25)3/h6-11,16,18H,12-15,17H2,1-5H3,(H,28,32).
What are the key properties of 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide?
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide has a molecular weight of 494.66 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide is sourced from PubChem (CID 53139501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).