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

C11H23NO3S — CID 106736228

IUPAC4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one
SMILESCCCC(C)(N)C(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H23NO3S/c1-5-7-11(4,12)10(13)6-8-16(14,15)9(2)3/h9H,5-8,12H2,1-4H3
InChIKeyULLFXZLFKLHNSV-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.29
Rot. Bonds7

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

4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one (PubChem CID 106736228) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one.

Molecular Properties

Compound Name4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one
PubChem CID106736228
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one
SMILESCCCC(C)(N)C(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H23NO3S/c1-5-7-11(4,12)10(13)6-8-16(14,15)9(2)3/h9H,5-8,12H2,1-4H3
InChIKeyULLFXZLFKLHNSV-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
CID 167554026
2-methyl-2-(2-propan-2-ylsulfonylethyl)pentan-1-amine
CID 106729782
1-amino-5-propan-2-ylsulfonylpentan-3-one
CID 106736141
2-methyl-1-(2-propan-2-ylsulfonylethylamino)pentan-2-ol
CID 106293022
2-amino-2-methyl-N-propan-2-yl-N-propylpentanamide
CID 60848392
2-amino-2-methyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]pentanamide
CID 119784272
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
2-ethyl-2-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729796
2-amino-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one
CID 60963266
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methylpentanamide
CID 106345053
ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate
CID 106727890
methyl 2-[(2-amino-2-methylpentanoyl)amino]-3-methylpentanoate
CID 54928348

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one?
The IUPAC name of 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one (CID 106736228) is 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one.
What is the SMILES notation for 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one?
The canonical SMILES for 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one is CCCC(C)(N)C(=O)CCS(=O)(=O)C(C)C.
What is the InChIKey of 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one?
The InChIKey is ULLFXZLFKLHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-5-7-11(4,12)10(13)6-8-16(14,15)9(2)3/h9H,5-8,12H2,1-4H3.
What are the key properties of 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one?
4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one has a molecular weight of 249.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one is sourced from PubChem (CID 106736228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).