[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate

C23H22N2O6S — CID 3563140

IUPAC[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCc1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(OS(C)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O6S/c1-17-8-11-20(14-22(17)25(27)28)23(26)24(15-18-6-4-3-5-7-18)16-19-9-12-21(13-10-19)31-32(2,29)30/h3-14H,15-16H2,1-2H3
InChIKeyFJKCIIPMDKNEHJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.08
Rot. Bonds8

About [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3563140) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3563140
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCc1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(OS(C)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O6S/c1-17-8-11-20(14-22(17)25(27)28)23(26)24(15-18-6-4-3-5-7-18)16-19-9-12-21(13-10-19)31-32(2,29)30/h3-14H,15-16H2,1-2H3
InChIKeyFJKCIIPMDKNEHJ-UHFFFAOYSA-N
XLogP4.08
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate 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

[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43891746
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 4302814
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 19211337
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 4141373
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 1057025
[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
CID 23131635
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide
CID 4567287

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate (CID 3563140) is [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate is Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(OS(C)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is FJKCIIPMDKNEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-17-8-11-20(14-22(17)25(27)28)23(26)24(15-18-6-4-3-5-7-18)16-19-9-12-21(13-10-19)31-32(2,29)30/h3-14H,15-16H2,1-2H3.
What are the key properties of [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 454.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3563140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).