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

C17H33N5O4S — CID 16599158

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCC(C)CNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-15(2)13-18-17(24)19-16(23)14-20-9-11-22(12-10-20)27(25,26)21-7-5-3-4-6-8-21/h15H,3-14H2,1-2H3,(H2,18,19,23,24)
InChIKeyGNFGUBXNEZBXNC-UHFFFAOYSA-N
MW403.55 g/mol
LogP0.21
Rot. Bonds6

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

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 16599158) 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-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID16599158
Molecular FormulaC17H33N5O4S
Molecular Weight403.55 g/mol
Exact Mass403.23
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCC(C)CNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-15(2)13-18-17(24)19-16(23)14-20-9-11-22(12-10-20)27(25,26)21-7-5-3-4-6-8-21/h15H,3-14H2,1-2H3,(H2,18,19,23,24)
InChIKeyGNFGUBXNEZBXNC-UHFFFAOYSA-N
XLogP0.21
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide (CID 16599158) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide is CC(C)CNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is GNFGUBXNEZBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O4S/c1-15(2)13-18-17(24)19-16(23)14-20-9-11-22(12-10-20)27(25,26)21-7-5-3-4-6-8-21/h15H,3-14H2,1-2H3,(H2,18,19,23,24).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 403.55 g/mol, XLogP of 0.21, 6 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-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 16599158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).