4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

C27H34N4O3S — CID 53139579

IUPAC4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCCCCC4)c3C)cc2)cc1
InChIInChI=1S/C27H34N4O3S/c1-20-8-10-23(11-9-20)18-28-27(32)25-14-12-24(13-15-25)19-31-22(3)26(21(2)29-31)35(33,34)30-16-6-4-5-7-17-30/h8-15H,4-7,16-19H2,1-3H3,(H,28,32)
InChIKeyMGAHOKJMGMSSOW-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.35
Rot. Bonds7

About 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 53139579) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID53139579
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCCCCC4)c3C)cc2)cc1
InChIInChI=1S/C27H34N4O3S/c1-20-8-10-23(11-9-20)18-28-27(32)25-14-12-24(13-15-25)19-31-22(3)26(21(2)29-31)35(33,34)30-16-6-4-5-7-17-30/h8-15H,4-7,16-19H2,1-3H3,(H,28,32)
InChIKeyMGAHOKJMGMSSOW-UHFFFAOYSA-N
XLogP4.35
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139483
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
CID 53139570
N-(2,4-dimethylphenyl)-4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]benzamide
CID 53139440
4-[[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 53139373
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139565
3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 45106996
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 53139433
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 53139562
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 53139572
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide
CID 53139475

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (CID 53139579) is 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCCCCC4)c3C)cc2)cc1.
What is the InChIKey of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is MGAHOKJMGMSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-20-8-10-23(11-9-20)18-28-27(32)25-14-12-24(13-15-25)19-31-22(3)26(21(2)29-31)35(33,34)30-16-6-4-5-7-17-30/h8-15H,4-7,16-19H2,1-3H3,(H,28,32).
What are the key properties of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 494.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 53139579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).