5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide

C23H30N2O5S — CID 24981109

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C)cc1
InChIInChI=1S/C23H30N2O5S/c1-18-7-9-19(10-8-18)30-16-13-24-23(26)21-17-20(11-12-22(21)29-2)31(27,28)25-14-5-3-4-6-15-25/h7-12,17H,3-6,13-16H2,1-2H3,(H,24,26)
InChIKeyDRSBZTFENNPKBG-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.38
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide (PubChem CID 24981109) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide
PubChem CID24981109
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C)cc1
InChIInChI=1S/C23H30N2O5S/c1-18-7-9-19(10-8-18)30-16-13-24-23(26)21-17-20(11-12-22(21)29-2)31(27,28)25-14-5-3-4-6-15-25/h7-12,17H,3-6,13-16H2,1-2H3,(H,24,26)
InChIKeyDRSBZTFENNPKBG-UHFFFAOYSA-N
XLogP3.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide (CID 24981109) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C)cc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide?
The InChIKey is DRSBZTFENNPKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-18-7-9-19(10-8-18)30-16-13-24-23(26)21-17-20(11-12-22(21)29-2)31(27,28)25-14-5-3-4-6-15-25/h7-12,17H,3-6,13-16H2,1-2H3,(H,24,26).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide has a molecular weight of 446.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide is sourced from PubChem (CID 24981109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).