methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

C16H17NO4S — CID 2765029

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)17-15(16(18)21-2)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3
InChIKeyRUYIDMOVZKCDIJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.19
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 2765029) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID2765029
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)17-15(16(18)21-2)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3
InChIKeyRUYIDMOVZKCDIJ-UHFFFAOYSA-N
XLogP2.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

((4-Fluorobenzene-1-sulfonyl)amino)(phenyl)acetic acid
CID 500045
2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
((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
Phenyl[(phenylsulfonyl)amino]acetic acid
CID 280707
methyl N-[(4-sulfamoylbenzyl)carbamoyl]-L-phenylalaninate
CID 663739

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (CID 2765029) is methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is RUYIDMOVZKCDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)17-15(16(18)21-2)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 319.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 2765029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).