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

C22H21N3O5S — CID 155521624

IUPAC2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-16-4-2-3-5-21(16)22(26)23-14-17-6-8-18(9-7-17)15-24-31(29,30)20-12-10-19(11-13-20)25(27)28/h2-13,24H,14-15H2,1H3,(H,23,26)
InChIKeyQUCMOWULPAZPKM-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.31
Rot. Bonds8

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

2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide (PubChem CID 155521624) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
PubChem CID155521624
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-16-4-2-3-5-21(16)22(26)23-14-17-6-8-18(9-7-17)15-24-31(29,30)20-12-10-19(11-13-20)25(27)28/h2-13,24H,14-15H2,1H3,(H,23,26)
InChIKeyQUCMOWULPAZPKM-UHFFFAOYSA-N
XLogP3.31
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.31
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'}

Analyze 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
CID 17319797
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155565992
N-[[4-[[(2-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-2-methylbenzamide
CID 155516741
5-(cyclopropylsulfamoyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzamide
CID 55945412
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
5-(benzylsulfamoyl)-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylbenzamide
CID 33305075
2-methoxy-N-[[4-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155516846
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 2979882
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The IUPAC name of 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide (CID 155521624) is 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide is Cc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
The InChIKey is QUCMOWULPAZPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16-4-2-3-5-21(16)22(26)23-14-17-6-8-18(9-7-17)15-24-31(29,30)20-12-10-19(11-13-20)25(27)28/h2-13,24H,14-15H2,1H3,(H,23,26).
What are the key properties of 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide?
2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide has a molecular weight of 439.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 155521624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).