4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one

C11H23NO3S — CID 106736164

IUPAC4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one
SMILESCCC(C)C(N)C(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H23NO3S/c1-5-9(4)11(12)10(13)6-7-16(14,15)8(2)3/h8-9,11H,5-7,12H2,1-4H3
InChIKeyZCKUPNQCVGUQFJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.14
Rot. Bonds7

About 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one

4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one (PubChem CID 106736164) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one.

Molecular Properties

Compound Name4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one
PubChem CID106736164
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one
SMILESCCC(C)C(N)C(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H23NO3S/c1-5-9(4)11(12)10(13)6-7-16(14,15)8(2)3/h8-9,11H,5-7,12H2,1-4H3
InChIKeyZCKUPNQCVGUQFJ-UHFFFAOYSA-N
XLogP1.14
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one?
The IUPAC name of 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one (CID 106736164) is 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one.
What is the SMILES notation for 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one?
The canonical SMILES for 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one is CCC(C)C(N)C(=O)CCS(=O)(=O)C(C)C.
What is the InChIKey of 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one?
The InChIKey is ZCKUPNQCVGUQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-5-9(4)11(12)10(13)6-7-16(14,15)8(2)3/h8-9,11H,5-7,12H2,1-4H3.
What are the key properties of 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one?
4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one has a molecular weight of 249.38 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one is sourced from PubChem (CID 106736164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).