ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C19H23NO4S — CID 74816309

IUPACethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H23NO4S/c1-4-24-19(21)15(3)18(16-8-6-5-7-9-16)20-25(22,23)17-12-10-14(2)11-13-17/h5-13,15,18,20H,4H2,1-3H3
InChIKeyIMKPYKYUSSWFAH-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.21
Rot. Bonds7

About ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 74816309) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID74816309
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nameethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H23NO4S/c1-4-24-19(21)15(3)18(16-8-6-5-7-9-16)20-25(22,23)17-12-10-14(2)11-13-17/h5-13,15,18,20H,4H2,1-3H3
InChIKeyIMKPYKYUSSWFAH-UHFFFAOYSA-N
XLogP3.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
trans-methyl (1R,2R)-2-[(R)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247342
trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247349
Ethyl 3-[(benzylsulfonyl)amino]-3-(4-methylphenyl)propanoate
CID 3967816
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
CID 10757857
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 74816309) is ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is CCOC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is IMKPYKYUSSWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-24-19(21)15(3)18(16-8-6-5-7-9-16)20-25(22,23)17-12-10-14(2)11-13-17/h5-13,15,18,20H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 361.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 74816309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).