3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide

C22H25N5O3S — CID 2999383

IUPAC3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccccn2)n1
InChIInChI=1S/C22H25N5O3S/c1-17-15-21(27(25-17)20-11-4-5-12-23-20)24-22(28)18-9-8-10-19(16-18)31(29,30)26-13-6-2-3-7-14-26/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,24,28)
InChIKeyCLTIJOXTKDYRSE-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.39
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide

3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide (PubChem CID 2999383) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide
PubChem CID2999383
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccccn2)n1
InChIInChI=1S/C22H25N5O3S/c1-17-15-21(27(25-17)20-11-4-5-12-23-20)24-22(28)18-9-8-10-19(16-18)31(29,30)26-13-6-2-3-7-14-26/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,24,28)
InChIKeyCLTIJOXTKDYRSE-UHFFFAOYSA-N
XLogP3.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide (CID 2999383) is 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide is Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccccn2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide?
The InChIKey is CLTIJOXTKDYRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-17-15-21(27(25-17)20-11-4-5-12-23-20)24-22(28)18-9-8-10-19(16-18)31(29,30)26-13-6-2-3-7-14-26/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,24,28).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide has a molecular weight of 439.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide is sourced from PubChem (CID 2999383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).