(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate

C19H16N4O4S — CID 39605961

IUPAC(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESN#Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C19H16N4O4S/c20-12-15-4-8-18(9-5-15)28(25,26)22-13-19(24)27-14-16-2-6-17(7-3-16)23-11-1-10-21-23/h1-11,22H,13-14H2
InChIKeyHCCQOZADHIJOTN-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.77
Rot. Bonds7

About (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate

(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate (PubChem CID 39605961) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
PubChem CID39605961
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESN#Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C19H16N4O4S/c20-12-15-4-8-18(9-5-15)28(25,26)22-13-19(24)27-14-16-2-6-17(7-3-16)23-11-1-10-21-23/h1-11,22H,13-14H2
InChIKeyHCCQOZADHIJOTN-UHFFFAOYSA-N
XLogP1.77
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 39605970
(4-cyanophenyl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906463
ethyl 4-[[2-[(4-cyanophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725584
(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664523
2-[[4-(4-pyrazol-1-ylphenyl)phenyl]sulfonylamino]acetic acid
CID 167835860
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679394
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
2-chloroprop-2-enyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 46543973
2-[(4-cyanophenyl)sulfonylamino]acetamide
CID 4844985
(4-pyrazol-1-ylphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55396668
2-(4-methylphenoxy)ethyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679281

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate (CID 39605961) is (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate is N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
The InChIKey is HCCQOZADHIJOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c20-12-15-4-8-18(9-5-15)28(25,26)22-13-19(24)27-14-16-2-6-17(7-3-16)23-11-1-10-21-23/h1-11,22H,13-14H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate has a molecular weight of 396.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 39605961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).