2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone

C16H30N4O4S — CID 131942262

IUPAC2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H30N4O4S/c21-16(15-17-5-3-1-2-4-6-17)18-7-9-19(10-8-18)25(22,23)20-11-13-24-14-12-20/h1-15H2
InChIKeyCFDUHKDHCYMQMD-UHFFFAOYSA-N
MW374.51 g/mol
LogP-0.42
Rot. Bonds4

About 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone

2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 131942262) has the molecular formula C16H30N4O4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID131942262
Molecular FormulaC16H30N4O4S
Molecular Weight374.51 g/mol
Exact Mass374.20
IUPAC Name2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H30N4O4S/c21-16(15-17-5-3-1-2-4-6-17)18-7-9-19(10-8-18)25(22,23)20-11-13-24-14-12-20/h1-15H2
InChIKeyCFDUHKDHCYMQMD-UHFFFAOYSA-N
XLogP-0.42
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone (CID 131942262) is 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone is O=C(CN1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is CFDUHKDHCYMQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4S/c21-16(15-17-5-3-1-2-4-6-17)18-7-9-19(10-8-18)25(22,23)20-11-13-24-14-12-20/h1-15H2.
What are the key properties of 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone?
2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 374.51 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 131942262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).