1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one

C11H22N2O3S — CID 53016336

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C11H22N2O3S/c1-4-17(15,16)13-7-5-6-12(8-9-13)11(14)10(2)3/h10H,4-9H2,1-3H3
InChIKeyYNJCVXPRNFMGFI-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.53
Rot. Bonds3

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one (PubChem CID 53016336) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
PubChem CID53016336
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C11H22N2O3S/c1-4-17(15,16)13-7-5-6-12(8-9-13)11(14)10(2)3/h10H,4-9H2,1-3H3
InChIKeyYNJCVXPRNFMGFI-UHFFFAOYSA-N
XLogP0.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one (CID 53016336) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one is CCS(=O)(=O)N1CCCN(C(=O)C(C)C)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
The InChIKey is YNJCVXPRNFMGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-17(15,16)13-7-5-6-12(8-9-13)11(14)10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-methylpropan-1-one has a molecular weight of 262.37 g/mol, XLogP of 0.53, 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)-2-methylpropan-1-one is sourced from PubChem (CID 53016336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).