N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide

C22H21N3O5S — CID 26558363

IUPACN-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccccc1CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O5S/c1-16-6-3-4-7-18(16)15-24(2)22(26)17-10-12-19(13-11-17)23-31(29,30)21-9-5-8-20(14-21)25(27)28/h3-14,23H,15H2,1-2H3
InChIKeySHIKNQZCCGMYSU-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.98
Rot. Bonds7

About N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide

N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 26558363) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
PubChem CID26558363
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccccc1CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O5S/c1-16-6-3-4-7-18(16)15-24(2)22(26)17-10-12-19(13-11-17)23-31(29,30)21-9-5-8-20(14-21)25(27)28/h3-14,23H,15H2,1-2H3
InChIKeySHIKNQZCCGMYSU-UHFFFAOYSA-N
XLogP3.98
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 27886844
N-methyl-4-[(3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 4854406
N-methyl-N-[(2-methylphenyl)methyl]-4-(phenylsulfamoyl)benzamide
CID 9368880
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
N-methyl-N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 26558348
N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 24980139
N-[3-(N-methylanilino)propyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 27753837
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide (CID 26558363) is N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide is Cc1ccccc1CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is SHIKNQZCCGMYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16-6-3-4-7-18(16)15-24(2)22(26)17-10-12-19(13-11-17)23-31(29,30)21-9-5-8-20(14-21)25(27)28/h3-14,23H,15H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide?
N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 439.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 26558363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).