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

C16H14N2O4S — CID 3861560

IUPACmethyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H14N2O4S/c1-22-16(19)15(13-5-3-2-4-6-13)18-23(20,21)14-9-7-12(11-17)8-10-14/h2-10,15,18H,1H3
InChIKeyBTDDDZPNVPUAQT-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.75
Rot. Bonds5

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

methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate (PubChem CID 3861560) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
PubChem CID3861560
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H14N2O4S/c1-22-16(19)15(13-5-3-2-4-6-13)18-23(20,21)14-9-7-12(11-17)8-10-14/h2-10,15,18H,1H3
InChIKeyBTDDDZPNVPUAQT-UHFFFAOYSA-N
XLogP1.75
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
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ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
CID 97239362
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
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2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid
CID 146128500
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3688454
methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate
CID 102431537
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate (CID 3861560) is methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate is COC(=O)C(NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is BTDDDZPNVPUAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-22-16(19)15(13-5-3-2-4-6-13)18-23(20,21)14-9-7-12(11-17)8-10-14/h2-10,15,18H,1H3.
What are the key properties of methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate?
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 330.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 3861560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).