1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C10H20N2O3S — CID 53016306

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H20N2O3S/c1-3-10(13)11-6-5-7-12(9-8-11)16(14,15)4-2/h3-9H2,1-2H3
InChIKeyZHESOPLBOLKCJN-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.28
Rot. Bonds3

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 53016306) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID53016306
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H20N2O3S/c1-3-10(13)11-6-5-7-12(9-8-11)16(14,15)4-2/h3-9H2,1-2H3
InChIKeyZHESOPLBOLKCJN-UHFFFAOYSA-N
XLogP0.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 53016306) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is ZHESOPLBOLKCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-3-10(13)11-6-5-7-12(9-8-11)16(14,15)4-2/h3-9H2,1-2H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 248.35 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 53016306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).