methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate

C15H17N3O4S — CID 167887695

IUPACmethyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate
SMILESCOC(=O)C(Cc1ncccn1)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C15H17N3O4S/c1-11-5-3-6-12(9-11)23(20,21)18-13(15(19)22-2)10-14-16-7-4-8-17-14/h3-9,13,18H,10H2,1-2H3
InChIKeyOWGWNVZGFXFKBD-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.85
Rot. Bonds6

About methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate

methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate (PubChem CID 167887695) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate
PubChem CID167887695
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate
SMILESCOC(=O)C(Cc1ncccn1)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C15H17N3O4S/c1-11-5-3-6-12(9-11)23(20,21)18-13(15(19)22-2)10-14-16-7-4-8-17-14/h3-9,13,18H,10H2,1-2H3
InChIKeyOWGWNVZGFXFKBD-UHFFFAOYSA-N
XLogP0.85
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
CID 2422442
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 16777074
methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 122404349
(3-methylphenyl)sulfonylurea
CID 46224904
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate?
The IUPAC name of methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate (CID 167887695) is methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate is COC(=O)C(Cc1ncccn1)NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate?
The InChIKey is OWGWNVZGFXFKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-5-3-6-12(9-11)23(20,21)18-13(15(19)22-2)10-14-16-7-4-8-17-14/h3-9,13,18H,10H2,1-2H3.
What are the key properties of methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate?
methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate has a molecular weight of 335.39 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 167887695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).