N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide

C21H20N4O4S — CID 25163438

IUPACN-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccncc3)c2)cc1
InChIInChI=1S/C21H20N4O4S/c1-15-6-8-18(9-7-15)25(2)30(28,29)19-5-3-4-17(14-19)21(27)24-23-20(26)16-10-12-22-13-11-16/h3-14H,1-2H3,(H,23,26)(H,24,27)
InChIKeyYIFCTEMRBJDLCR-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.29
Rot. Bonds5

About N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide

N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide (PubChem CID 25163438) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide
PubChem CID25163438
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccncc3)c2)cc1
InChIInChI=1S/C21H20N4O4S/c1-15-6-8-18(9-7-15)25(2)30(28,29)19-5-3-4-17(14-19)21(27)24-23-20(26)16-10-12-22-13-11-16/h3-14H,1-2H3,(H,23,26)(H,24,27)
InChIKeyYIFCTEMRBJDLCR-UHFFFAOYSA-N
XLogP2.29
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxyphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 78783087
N-tert-butyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2670988
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
3-(benzamidocarbamoyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 2572195
N-[2-(dimethylamino)-2-oxoethyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 9480630
N-(1-amino-2-methylpropan-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 119521508
3-[methyl-(4-methylphenyl)sulfamoyl]-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 39130989
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369730
N-(3-fluoro-4-methylphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 7962924
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
CID 7751591
N-(3-methylbutyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2677261
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-1-yl)benzamide
CID 9204956

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide (CID 25163438) is N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccncc3)c2)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide?
The InChIKey is YIFCTEMRBJDLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-15-6-8-18(9-7-15)25(2)30(28,29)19-5-3-4-17(14-19)21(27)24-23-20(26)16-10-12-22-13-11-16/h3-14H,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide?
N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 25163438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).