5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide

C22H28N2O4S — CID 25161797

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-28-21-12-11-19(29(26,27)24-15-7-2-3-8-16-24)17-20(21)22(25)23-14-13-18-9-5-4-6-10-18/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,23,25)
InChIKeyFFRSHLIOMDPQHB-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.23
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide (PubChem CID 25161797) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide
PubChem CID25161797
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-28-21-12-11-19(29(26,27)24-15-7-2-3-8-16-24)17-20(21)22(25)23-14-13-18-9-5-4-6-10-18/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,23,25)
InChIKeyFFRSHLIOMDPQHB-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide (CID 25161797) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1ccccc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide?
The InChIKey is FFRSHLIOMDPQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-28-21-12-11-19(29(26,27)24-15-7-2-3-8-16-24)17-20(21)22(25)23-14-13-18-9-5-4-6-10-18/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,23,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide has a molecular weight of 416.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 25161797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).