4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide

C21H19N3O5S — CID 1243076

IUPAC4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1
InChIInChI=1S/C21H19N3O5S/c1-14-6-10-17(11-7-14)23-30(28,29)20-12-16(9-8-15(20)2)21(25)22-18-4-3-5-19(13-18)24(26)27/h3-13,23H,1-2H3,(H,22,25)
InChIKeyWYZYZLMUGRMLAG-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.26
Rot. Bonds6

About 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide

4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide (PubChem CID 1243076) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
PubChem CID1243076
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1
InChIInChI=1S/C21H19N3O5S/c1-14-6-10-17(11-7-14)23-30(28,29)20-12-16(9-8-15(20)2)21(25)22-18-4-3-5-19(13-18)24(26)27/h3-13,23H,1-2H3,(H,22,25)
InChIKeyWYZYZLMUGRMLAG-UHFFFAOYSA-N
XLogP4.26
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
CID 1341463
N-{3-nitrophenyl}-3-[(4-methyl-1-piperazinyl)sulfonyl]benzamide
CID 1216483
N-(3-acetamidophenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 2482626
4-methyl-N-phenyl-3-(phenylsulfamoyl)benzamide
CID 1246311
3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide
CID 1250097
4-Methyl-N-phenyl-3-(piperidine-1-sulfonyl)-benzamide
CID 1144102
N-(2,5-dimethylphenyl)-2-{[(2-methyl-5-nitrophenyl)sulfonyl]amino}benzamide
CID 2944628
4-nitro-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431445
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitro-benzamide
CID 130431501
N-phenyl-4-(phenylsulfonamido)benzamide
CID 1362627
N-(4-methylphenyl)-4-[({[3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzamide
CID 984515
N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide
CID 1303801

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide (CID 1243076) is 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
The InChIKey is WYZYZLMUGRMLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-14-6-10-17(11-7-14)23-30(28,29)20-12-16(9-8-15(20)2)21(25)22-18-4-3-5-19(13-18)24(26)27/h3-13,23H,1-2H3,(H,22,25).
What are the key properties of 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide has a molecular weight of 425.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1243076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).