methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate

C22H19N3O4S — CID 155272018

IUPACmethyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C#N)ccc1-c1ccccn1
InChIInChI=1S/C22H19N3O4S/c1-3-16-8-9-17(22(26)29-2)13-21(16)30(27,28)25-20-12-15(14-23)7-10-18(20)19-6-4-5-11-24-19/h4-13,25H,3H2,1-2H3
InChIKeyDUGQQZNSSBWGSX-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.77
Rot. Bonds6

About methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate

methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate (PubChem CID 155272018) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate
PubChem CID155272018
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Namemethyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C#N)ccc1-c1ccccn1
InChIInChI=1S/C22H19N3O4S/c1-3-16-8-9-17(22(26)29-2)13-21(16)30(27,28)25-20-12-15(14-23)7-10-18(20)19-6-4-5-11-24-19/h4-13,25H,3H2,1-2H3
InChIKeyDUGQQZNSSBWGSX-UHFFFAOYSA-N
XLogP3.77
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
CID 155271519
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393
methyl 4-methoxy-3-pyridin-2-ylbenzoate
CID 70840507
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
methyl 4-hydroxy-3,5-dipyridin-2-ylbenzoate
CID 135496844
dimethyl 2-(quinolin-8-ylsulfamoyl)benzene-1,4-dicarboxylate
CID 24502183
methyl 4-ethyl-3-[[5-(1,2-oxazol-5-yl)-2-piperidin-1-ylphenyl]sulfamoyl]benzoate
CID 151610280

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate?
The IUPAC name of methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate (CID 155272018) is methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate.
What is the SMILES notation for methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate?
The canonical SMILES for methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C#N)ccc1-c1ccccn1.
What is the InChIKey of methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate?
The InChIKey is DUGQQZNSSBWGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-3-16-8-9-17(22(26)29-2)13-21(16)30(27,28)25-20-12-15(14-23)7-10-18(20)19-6-4-5-11-24-19/h4-13,25H,3H2,1-2H3.
What are the key properties of methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate?
methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate has a molecular weight of 421.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate is sourced from PubChem (CID 155272018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).