propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate

C13H19NO4S — CID 26540834

IUPACpropan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OC(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-10(2)18-13(15)8-9-14-19(16,17)12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyQABXFBXPXZWSIZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.62
Rot. Bonds6

About propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate

propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 26540834) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID26540834
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namepropan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OC(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-10(2)18-13(15)8-9-14-19(16,17)12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyQABXFBXPXZWSIZ-UHFFFAOYSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969359
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
propan-2-yl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 46657276
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
propan-2-yl 3-[(2,6-difluorophenyl)sulfonylamino]propanoate
CID 47121963
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168395
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 22831138
N-[2-(methylamino)propyl]-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 120831447

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 26540834) is propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is QABXFBXPXZWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(2)18-13(15)8-9-14-19(16,17)12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate?
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 285.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 26540834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).