[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate

C18H21NO4S — CID 122211844

IUPAC[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
SMILESCCC(=O)OCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-18(20)23-13-17(15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3
InChIKeyMFODYRYDMWMZGZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.97
Rot. Bonds7

About [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate

[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate (PubChem CID 122211844) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
PubChem CID122211844
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
SMILESCCC(=O)OCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-18(20)23-13-17(15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3
InChIKeyMFODYRYDMWMZGZ-UHFFFAOYSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl (2R)-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462805
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462808
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate?
The IUPAC name of [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate (CID 122211844) is [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate.
What is the SMILES notation for [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate?
The canonical SMILES for [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate is CCC(=O)OCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate?
The InChIKey is MFODYRYDMWMZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-18(20)23-13-17(15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3.
What are the key properties of [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate?
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate has a molecular weight of 347.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate is sourced from PubChem (CID 122211844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).