4-amino-1-ethylsulfonyl-5-methylheptan-3-one

C10H21NO3S — CID 106736165

IUPAC4-amino-1-ethylsulfonyl-5-methylheptan-3-one
SMILESCCC(C)C(N)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C10H21NO3S/c1-4-8(3)10(11)9(12)6-7-15(13,14)5-2/h8,10H,4-7,11H2,1-3H3
InChIKeyAPUKWKDNOGJMBU-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.75
Rot. Bonds7

About 4-amino-1-ethylsulfonyl-5-methylheptan-3-one

4-amino-1-ethylsulfonyl-5-methylheptan-3-one (PubChem CID 106736165) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-amino-1-ethylsulfonyl-5-methylheptan-3-one.

Molecular Properties

Compound Name4-amino-1-ethylsulfonyl-5-methylheptan-3-one
PubChem CID106736165
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-amino-1-ethylsulfonyl-5-methylheptan-3-one
SMILESCCC(C)C(N)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C10H21NO3S/c1-4-8(3)10(11)9(12)6-7-15(13,14)5-2/h8,10H,4-7,11H2,1-3H3
InChIKeyAPUKWKDNOGJMBU-UHFFFAOYSA-N
XLogP0.75
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-ethylsulfonyl-5-methylheptan-3-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 4-amino-1-ethylsulfonyl-5-methylheptan-3-one?
The IUPAC name of 4-amino-1-ethylsulfonyl-5-methylheptan-3-one (CID 106736165) is 4-amino-1-ethylsulfonyl-5-methylheptan-3-one.
What is the SMILES notation for 4-amino-1-ethylsulfonyl-5-methylheptan-3-one?
The canonical SMILES for 4-amino-1-ethylsulfonyl-5-methylheptan-3-one is CCC(C)C(N)C(=O)CCS(=O)(=O)CC.
What is the InChIKey of 4-amino-1-ethylsulfonyl-5-methylheptan-3-one?
The InChIKey is APUKWKDNOGJMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-4-8(3)10(11)9(12)6-7-15(13,14)5-2/h8,10H,4-7,11H2,1-3H3.
What are the key properties of 4-amino-1-ethylsulfonyl-5-methylheptan-3-one?
4-amino-1-ethylsulfonyl-5-methylheptan-3-one has a molecular weight of 235.35 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethylsulfonyl-5-methylheptan-3-one is sourced from PubChem (CID 106736165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).