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

C23H34N4O3S — CID 53139570

IUPAC4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1
InChIInChI=1S/C23H34N4O3S/c1-5-17(2)24-23(28)21-12-10-20(11-13-21)16-27-19(4)22(18(3)25-27)31(29,30)26-14-8-6-7-9-15-26/h10-13,17H,5-9,14-16H2,1-4H3,(H,24,28)
InChIKeyCHXBOQUZFQZKTQ-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.64
Rot. Bonds7

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

4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide (PubChem CID 53139570) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
PubChem CID53139570
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1
InChIInChI=1S/C23H34N4O3S/c1-5-17(2)24-23(28)21-12-10-20(11-13-21)16-27-19(4)22(18(3)25-27)31(29,30)26-14-8-6-7-9-15-26/h10-13,17H,5-9,14-16H2,1-4H3,(H,24,28)
InChIKeyCHXBOQUZFQZKTQ-UHFFFAOYSA-N
XLogP3.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.64
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-[(1S)-1-phenylethyl]benzamide
CID 95094259
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-(4-fluorophenyl)benzamide
CID 53139433
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-(3-ethylphenyl)benzamide
CID 53139585
N-(2,4-dimethylphenyl)-4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]benzamide
CID 53139440
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-[(3-methylphenyl)methyl]benzamide
CID 53139483
1-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylpiperidine
CID 78827823
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide?
The IUPAC name of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide (CID 53139570) is 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1.
What is the InChIKey of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide?
The InChIKey is CHXBOQUZFQZKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-5-17(2)24-23(28)21-12-10-20(11-13-21)16-27-19(4)22(18(3)25-27)31(29,30)26-14-8-6-7-9-15-26/h10-13,17H,5-9,14-16H2,1-4H3,(H,24,28).
What are the key properties of 4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide?
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide has a molecular weight of 446.62 g/mol, XLogP of 3.64, 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-butan-2-ylbenzamide is sourced from PubChem (CID 53139570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).