2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

C20H30N4O4S — CID 4833203

IUPAC2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C20H30N4O4S/c1-17(25)23-13-11-22(12-14-23)16-20(26)21-18-7-6-8-19(15-18)29(27,28)24-9-4-2-3-5-10-24/h6-8,15H,2-5,9-14,16H2,1H3,(H,21,26)
InChIKeyATFYQPWTMJKPCH-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.35
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (PubChem CID 4833203) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
PubChem CID4833203
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C20H30N4O4S/c1-17(25)23-13-11-22(12-14-23)16-20(26)21-18-7-6-8-19(15-18)29(27,28)24-9-4-2-3-5-10-24/h6-8,15H,2-5,9-14,16H2,1H3,(H,21,26)
InChIKeyATFYQPWTMJKPCH-UHFFFAOYSA-N
XLogP1.35
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (CID 4833203) is 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is CC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The InChIKey is ATFYQPWTMJKPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-17(25)23-13-11-22(12-14-23)16-20(26)21-18-7-6-8-19(15-18)29(27,28)24-9-4-2-3-5-10-24/h6-8,15H,2-5,9-14,16H2,1H3,(H,21,26).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide has a molecular weight of 422.55 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 4833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).