3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide

C24H29N3O4S — CID 3242730

IUPAC3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H29N3O4S/c28-23(25-22-13-4-3-12-21(22)24(29)26-14-7-8-15-26)19-10-9-11-20(18-19)32(30,31)27-16-5-1-2-6-17-27/h3-4,9-13,18H,1-2,5-8,14-17H2,(H,25,28)
InChIKeyBZUPGBKPOYLZPM-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.74
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 3242730) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
PubChem CID3242730
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H29N3O4S/c28-23(25-22-13-4-3-12-21(22)24(29)26-14-7-8-15-26)19-10-9-11-20(18-19)32(30,31)27-16-5-1-2-6-17-27/h3-4,9-13,18H,1-2,5-8,14-17H2,(H,25,28)
InChIKeyBZUPGBKPOYLZPM-UHFFFAOYSA-N
XLogP3.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 3242730) is 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide is O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The InChIKey is BZUPGBKPOYLZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c28-23(25-22-13-4-3-12-21(22)24(29)26-14-7-8-15-26)19-10-9-11-20(18-19)32(30,31)27-16-5-1-2-6-17-27/h3-4,9-13,18H,1-2,5-8,14-17H2,(H,25,28).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 455.58 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 3242730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).