2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone

C17H32N4O4S — CID 120785200

IUPAC2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)C1CCOCC1
InChIInChI=1S/C17H32N4O4S/c18-16(15-5-13-25-14-6-15)17(22)19-9-11-21(12-10-19)26(23,24)20-7-3-1-2-4-8-20/h15-16H,1-14,18H2
InChIKeyIBYUOPCPPDSVGV-UHFFFAOYSA-N
MW388.53 g/mol
LogP0.01
Rot. Bonds4

About 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone

2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 120785200) has the molecular formula C17H32N4O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID120785200
Molecular FormulaC17H32N4O4S
Molecular Weight388.53 g/mol
Exact Mass388.21
IUPAC Name2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)C1CCOCC1
InChIInChI=1S/C17H32N4O4S/c18-16(15-5-13-25-14-6-15)17(22)19-9-11-21(12-10-19)26(23,24)20-7-3-1-2-4-8-20/h15-16H,1-14,18H2
InChIKeyIBYUOPCPPDSVGV-UHFFFAOYSA-N
XLogP0.01
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone (CID 120785200) is 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone is NC(C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is IBYUOPCPPDSVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4S/c18-16(15-5-13-25-14-6-15)17(22)19-9-11-21(12-10-19)26(23,24)20-7-3-1-2-4-8-20/h15-16H,1-14,18H2.
What are the key properties of 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 388.53 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120785200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).