1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one

C20H29NO4S — CID 18916094

IUPAC1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one
SMILESCCCC(CCC)S(=O)(=O)c1ccccc1C(=O)N1CCCCCC1=O
InChIInChI=1S/C20H29NO4S/c1-3-10-16(11-4-2)26(24,25)18-13-8-7-12-17(18)20(23)21-15-9-5-6-14-19(21)22/h7-8,12-13,16H,3-6,9-11,14-15H2,1-2H3
InChIKeyKRMUGEXCCAMYJI-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.97
Rot. Bonds7

About 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one

1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one (PubChem CID 18916094) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one.

Molecular Properties

Compound Name1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one
PubChem CID18916094
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one
SMILESCCCC(CCC)S(=O)(=O)c1ccccc1C(=O)N1CCCCCC1=O
InChIInChI=1S/C20H29NO4S/c1-3-10-16(11-4-2)26(24,25)18-13-8-7-12-17(18)20(23)21-15-9-5-6-14-19(21)22/h7-8,12-13,16H,3-6,9-11,14-15H2,1-2H3
InChIKeyKRMUGEXCCAMYJI-UHFFFAOYSA-N
XLogP3.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one?
The IUPAC name of 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one (CID 18916094) is 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one.
What is the SMILES notation for 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one?
The canonical SMILES for 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one is CCCC(CCC)S(=O)(=O)c1ccccc1C(=O)N1CCCCCC1=O.
What is the InChIKey of 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one?
The InChIKey is KRMUGEXCCAMYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-3-10-16(11-4-2)26(24,25)18-13-8-7-12-17(18)20(23)21-15-9-5-6-14-19(21)22/h7-8,12-13,16H,3-6,9-11,14-15H2,1-2H3.
What are the key properties of 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one?
1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one has a molecular weight of 379.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptan-4-ylsulfonylbenzoyl)azepan-2-one is sourced from PubChem (CID 18916094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).