4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide

C27H34N4O3S — CID 53139572

IUPAC4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCCCCC4)c3C)cc2)c1C
InChIInChI=1S/C27H34N4O3S/c1-19-10-9-11-25(20(19)2)28-27(32)24-14-12-23(13-15-24)18-31-22(4)26(21(3)29-31)35(33,34)30-16-7-5-6-8-17-30/h9-15H,5-8,16-18H2,1-4H3,(H,28,32)
InChIKeyANYOHTPYBVJMPQ-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.98
Rot. Bonds6

About 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide

4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide (PubChem CID 53139572) 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-(2,3-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
PubChem CID53139572
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCCCCC4)c3C)cc2)c1C
InChIInChI=1S/C27H34N4O3S/c1-19-10-9-11-25(20(19)2)28-27(32)24-14-12-23(13-15-24)18-31-22(4)26(21(3)29-31)35(33,34)30-16-7-5-6-8-17-30/h9-15H,5-8,16-18H2,1-4H3,(H,28,32)
InChIKeyANYOHTPYBVJMPQ-UHFFFAOYSA-N
XLogP4.98
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 ≤ 54.98
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-(2-methylsulfanylphenyl)benzamide
CID 53139475
N-(2,4-dimethylphenyl)-4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]benzamide
CID 53139440
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-methylphenyl)benzamide
CID 53139500
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(3-ethylphenyl)benzamide
CID 53139585
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 53139433
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
CID 53139570
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 53139579
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139483
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139538
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139501
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide?
The IUPAC name of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide (CID 53139572) is 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide?
The canonical SMILES for 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide is Cc1cccc(NC(=O)c2ccc(Cn3nc(C)c(S(=O)(=O)N4CCCCCC4)c3C)cc2)c1C.
What is the InChIKey of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide?
The InChIKey is ANYOHTPYBVJMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-19-10-9-11-25(20(19)2)28-27(32)24-14-12-23(13-15-24)18-31-22(4)26(21(3)29-31)35(33,34)30-16-7-5-6-8-17-30/h9-15H,5-8,16-18H2,1-4H3,(H,28,32).
What are the key properties of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide?
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide has a molecular weight of 494.66 g/mol, XLogP of 4.98, 6 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-(2,3-dimethylphenyl)benzamide is sourced from PubChem (CID 53139572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).