N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide

C19H16Cl3N3O4S — CID 145203246

IUPACN-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide
SMILESNS(=O)(=O)c1cc(NC(=O)CC2=CNC(Cl)C=C2Cl)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C19H16Cl3N3O4S/c20-12-2-1-3-14(7-12)29-16-5-4-13(8-17(16)30(23,27)28)25-19(26)6-11-10-24-18(22)9-15(11)21/h1-5,7-10,18,24H,6H2,(H,25,26)(H2,23,27,28)
InChIKeyHSEJDRZKNZSMFY-UHFFFAOYSA-N
MW488.78 g/mol
LogP4.28
Rot. Bonds6

About N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide

N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide (PubChem CID 145203246) has the molecular formula C19H16Cl3N3O4S and a molecular weight of 488.78 g/mol. Its IUPAC name is N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide
PubChem CID145203246
Molecular FormulaC19H16Cl3N3O4S
Molecular Weight488.78 g/mol
Exact Mass486.99
IUPAC NameN-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide
SMILESNS(=O)(=O)c1cc(NC(=O)CC2=CNC(Cl)C=C2Cl)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C19H16Cl3N3O4S/c20-12-2-1-3-14(7-12)29-16-5-4-13(8-17(16)30(23,27)28)25-19(26)6-11-10-24-18(22)9-15(11)21/h1-5,7-10,18,24H,6H2,(H,25,26)(H2,23,27,28)
InChIKeyHSEJDRZKNZSMFY-UHFFFAOYSA-N
XLogP4.28
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.78
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide?
The IUPAC name of N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide (CID 145203246) is N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide.
What is the SMILES notation for N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide?
The canonical SMILES for N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide is NS(=O)(=O)c1cc(NC(=O)CC2=CNC(Cl)C=C2Cl)ccc1Oc1cccc(Cl)c1.
What is the InChIKey of N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide?
The InChIKey is HSEJDRZKNZSMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O4S/c20-12-2-1-3-14(7-12)29-16-5-4-13(8-17(16)30(23,27)28)25-19(26)6-11-10-24-18(22)9-15(11)21/h1-5,7-10,18,24H,6H2,(H,25,26)(H2,23,27,28).
What are the key properties of N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide?
N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide has a molecular weight of 488.78 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-(2,4-dichloro-1,2-dihydropyridin-5-yl)acetamide is sourced from PubChem (CID 145203246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).