N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide

C22H18ClN3O6S — CID 3676406

IUPACN-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18ClN3O6S/c1-14-5-8-17(12-21(14)33(31,32)25-18-4-2-3-16(23)11-18)24-22(28)13-20(27)15-6-9-19(10-7-15)26(29)30/h2-12,25H,13H2,1H3,(H,24,28)
InChIKeyMOCJIIHPIBBYMI-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.57
Rot. Bonds8

About N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide

N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide (PubChem CID 3676406) has the molecular formula C22H18ClN3O6S and a molecular weight of 487.92 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide
PubChem CID3676406
Molecular FormulaC22H18ClN3O6S
Molecular Weight487.92 g/mol
Exact Mass487.06
IUPAC NameN-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18ClN3O6S/c1-14-5-8-17(12-21(14)33(31,32)25-18-4-2-3-16(23)11-18)24-22(28)13-20(27)15-6-9-19(10-7-15)26(29)30/h2-12,25H,13H2,1H3,(H,24,28)
InChIKeyMOCJIIHPIBBYMI-UHFFFAOYSA-N
XLogP4.57
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
The IUPAC name of N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide (CID 3676406) is N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide is Cc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
The InChIKey is MOCJIIHPIBBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6S/c1-14-5-8-17(12-21(14)33(31,32)25-18-4-2-3-16(23)11-18)24-22(28)13-20(27)15-6-9-19(10-7-15)26(29)30/h2-12,25H,13H2,1H3,(H,24,28).
What are the key properties of N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide has a molecular weight of 487.92 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 3676406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).