2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide

C17H33N5O4S — CID 16599272

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-2-3-8-18-17(24)19-16(23)15-20-11-13-22(14-12-20)27(25,26)21-9-6-4-5-7-10-21/h2-15H2,1H3,(H2,18,19,23,24)
InChIKeyZACAQPXRXJDJSJ-UHFFFAOYSA-N
MW403.55 g/mol
LogP0.35
Rot. Bonds7

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide (PubChem CID 16599272) has the molecular formula C17H33N5O4S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide
PubChem CID16599272
Molecular FormulaC17H33N5O4S
Molecular Weight403.55 g/mol
Exact Mass403.23
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-2-3-8-18-17(24)19-16(23)15-20-11-13-22(14-12-20)27(25,26)21-9-6-4-5-7-10-21/h2-15H2,1H3,(H2,18,19,23,24)
InChIKeyZACAQPXRXJDJSJ-UHFFFAOYSA-N
XLogP0.35
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide (CID 16599272) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide?
The InChIKey is ZACAQPXRXJDJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O4S/c1-2-3-8-18-17(24)19-16(23)15-20-11-13-22(14-12-20)27(25,26)21-9-6-4-5-7-10-21/h2-15H2,1H3,(H2,18,19,23,24).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide has a molecular weight of 403.55 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(butylcarbamoyl)acetamide is sourced from PubChem (CID 16599272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).