4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide

C22H24N4O3S — CID 2308367

IUPAC4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide
SMILESO=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H24N4O3S/c27-22(23-21-14-17-26(24-21)19-8-4-3-5-9-19)18-10-12-20(13-11-18)30(28,29)25-15-6-1-2-7-16-25/h3-5,8-14,17H,1-2,6-7,15-16H2,(H,23,24,27)
InChIKeyGJNXGTZWNHRTKC-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.69
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide

4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide (PubChem CID 2308367) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide
PubChem CID2308367
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide
SMILESO=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H24N4O3S/c27-22(23-21-14-17-26(24-21)19-8-4-3-5-9-19)18-10-12-20(13-11-18)30(28,29)25-15-6-1-2-7-16-25/h3-5,8-14,17H,1-2,6-7,15-16H2,(H,23,24,27)
InChIKeyGJNXGTZWNHRTKC-UHFFFAOYSA-N
XLogP3.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide (CID 2308367) is 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide is O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide?
The InChIKey is GJNXGTZWNHRTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-22(23-21-14-17-26(24-21)19-8-4-3-5-9-19)18-10-12-20(13-11-18)30(28,29)25-15-6-1-2-7-16-25/h3-5,8-14,17H,1-2,6-7,15-16H2,(H,23,24,27).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide has a molecular weight of 424.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(1-phenylpyrazol-3-yl)benzamide is sourced from PubChem (CID 2308367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).