N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide

C22H21N3O5S — CID 130431445

IUPACN-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-16-2-12-21(13-3-16)31(29,30)24-15-18-6-4-17(5-7-18)14-23-22(26)19-8-10-20(11-9-19)25(27)28/h2-13,24H,14-15H2,1H3,(H,23,26)
InChIKeyRUQKNUQMCHWTTL-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.31
Rot. Bonds8

About N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide

N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide (PubChem CID 130431445) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide
PubChem CID130431445
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-16-2-12-21(13-3-16)31(29,30)24-15-18-6-4-17(5-7-18)14-23-22(26)19-8-10-20(11-9-19)25(27)28/h2-13,24H,14-15H2,1H3,(H,23,26)
InChIKeyRUQKNUQMCHWTTL-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'}

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Related Compounds

N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide
CID 137796294
N-butyl-4-[(phenylsulfonyl)amino]benzamide
CID 2224401
N-Benzyl-2-(toluene-4-sulfonylamino)-benzamide
CID 3545567
4-[[4-(sulfamoylamino)phenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 60201578
4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
N-cyclopropyl-4-[(phenylsulfonyl)amino]benzamide
CID 2983266
N-[(2-fluorophenyl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4781208
4-methyl-3-{[(4-methylphenyl)amino]sulfonyl}-N-(3-nitrophenyl)benzamide
CID 1243076
N-hydroxy-3-[1-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-6-oxo-2,3-dihydropyridin-5-yl]propanamide
CID 11430672
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitro-benzamide
CID 130431501
N-ethyl-4-[(phenylsulfonyl)amino]benzamide
CID 961957
4-Nitro-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide
CID 1011654

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide (CID 130431445) is N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide is Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide?
The InChIKey is RUQKNUQMCHWTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16-2-12-21(13-3-16)31(29,30)24-15-18-6-4-17(5-7-18)14-23-22(26)19-8-10-20(11-9-19)25(27)28/h2-13,24H,14-15H2,1H3,(H,23,26).
What are the key properties of N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide?
N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide 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 N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 130431445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).