2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide

C24H33N3O5S — CID 4784017

IUPAC2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OCC
InChIInChI=1S/C24H33N3O5S/c1-3-31-22-13-12-20(17-23(22)32-4-2)26-24(28)18-25-19-10-9-11-21(16-19)33(29,30)27-14-7-5-6-8-15-27/h9-13,16-17,25H,3-8,14-15,18H2,1-2H3,(H,26,28)
InChIKeySYIQCRRFXTUTIC-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.10
Rot. Bonds10

About 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide

2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide (PubChem CID 4784017) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide
PubChem CID4784017
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OCC
InChIInChI=1S/C24H33N3O5S/c1-3-31-22-13-12-20(17-23(22)32-4-2)26-24(28)18-25-19-10-9-11-21(16-19)33(29,30)27-14-7-5-6-8-15-27/h9-13,16-17,25H,3-8,14-15,18H2,1-2H3,(H,26,28)
InChIKeySYIQCRRFXTUTIC-UHFFFAOYSA-N
XLogP4.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide (CID 4784017) is 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OCC.
What is the InChIKey of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide?
The InChIKey is SYIQCRRFXTUTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-3-31-22-13-12-20(17-23(22)32-4-2)26-24(28)18-25-19-10-9-11-21(16-19)33(29,30)27-14-7-5-6-8-15-27/h9-13,16-17,25H,3-8,14-15,18H2,1-2H3,(H,26,28).
What are the key properties of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide?
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide has a molecular weight of 475.61 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide is sourced from PubChem (CID 4784017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).