methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate

C22H19ClN2O5S — CID 20827660

IUPACmethyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-30-21(26)9-4-15-2-6-18(7-3-15)31(28,29)25-20-8-5-17(23)14-19(20)22(27)16-10-12-24-13-11-16/h2-3,5-8,10-14,25H,4,9H2,1H3
InChIKeyIOTIUSJITLYMIW-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.87
Rot. Bonds8

About methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate

methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate (PubChem CID 20827660) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
PubChem CID20827660
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Namemethyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-30-21(26)9-4-15-2-6-18(7-3-15)31(28,29)25-20-8-5-17(23)14-19(20)22(27)16-10-12-24-13-11-16/h2-3,5-8,10-14,25H,4,9H2,1H3
InChIKeyIOTIUSJITLYMIW-UHFFFAOYSA-N
XLogP3.87
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate (CID 20827660) is methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1.
What is the InChIKey of methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
The InChIKey is IOTIUSJITLYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-30-21(26)9-4-15-2-6-18(7-3-15)31(28,29)25-20-8-5-17(23)14-19(20)22(27)16-10-12-24-13-11-16/h2-3,5-8,10-14,25H,4,9H2,1H3.
What are the key properties of methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate?
methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate has a molecular weight of 458.92 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 20827660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).