N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide

C21H19N3O5S — CID 17319797

IUPACN-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N3O5S/c1-15-6-8-16(9-7-15)14-22-21(25)19-4-2-3-5-20(19)23-30(28,29)18-12-10-17(11-13-18)24(26)27/h2-13,23H,14H2,1H3,(H,22,25)
InChIKeyCRLXEGAMTHOYAW-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.63
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide

N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide (PubChem CID 17319797) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
PubChem CID17319797
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N3O5S/c1-15-6-8-16(9-7-15)14-22-21(25)19-4-2-3-5-20(19)23-30(28,29)18-12-10-17(11-13-18)24(26)27/h2-13,23H,14H2,1H3,(H,22,25)
InChIKeyCRLXEGAMTHOYAW-UHFFFAOYSA-N
XLogP3.63
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.63
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

N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 2979882
2-[(2-methoxy-5-nitrophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 24502128
2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155521624
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
N-[(2,5-diethylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 100558623
N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062457
4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 11742969
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 1112090
2-[(4-methylphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 2973231
N-[(4-cyanophenyl)methyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 46546770
4-[(2-chlorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 9046795
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide (CID 17319797) is N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide is Cc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is CRLXEGAMTHOYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-15-6-8-16(9-7-15)14-22-21(25)19-4-2-3-5-20(19)23-30(28,29)18-12-10-17(11-13-18)24(26)27/h2-13,23H,14H2,1H3,(H,22,25).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide?
N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 425.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 17319797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).