2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one

C12H17NO3S — CID 82180148

IUPAC2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)(=O)CCCN
InChIInChI=1S/C12H17NO3S/c1-10(17(15,16)9-5-8-13)12(14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,13H2,1H3
InChIKeyXKZFYSUAUWZCDL-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.02
Rot. Bonds6

About 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one

2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one (PubChem CID 82180148) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
PubChem CID82180148
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)(=O)CCCN
InChIInChI=1S/C12H17NO3S/c1-10(17(15,16)9-5-8-13)12(14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,13H2,1H3
InChIKeyXKZFYSUAUWZCDL-UHFFFAOYSA-N
XLogP1.02
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
CID 107767949
2-(3-aminopropylsulfonyl)-N-phenylpropanamide
CID 79015099
2-(3-aminopropylsulfonyl)-N-(2-methylphenyl)propanamide
CID 82180098
1-(4-bromophenyl)-2-butylsulfonylpropan-1-one
CID 64636147
2-(4-aminobutylsulfonyl)propanoic acid
CID 82180315
2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
CID 104844968
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
1-phenyl-2-(piperidin-4-ylmethylsulfonyl)propan-1-one
CID 82182034
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
CID 82180677
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one?
The IUPAC name of 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one (CID 82180148) is 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)S(=O)(=O)CCCN.
What is the InChIKey of 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one?
The InChIKey is XKZFYSUAUWZCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-10(17(15,16)9-5-8-13)12(14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,13H2,1H3.
What are the key properties of 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one?
2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one has a molecular weight of 255.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one is sourced from PubChem (CID 82180148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).