N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline

C20H18N2O4S — CID 57238089

IUPACN-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
SMILESCc1ccc(S(=O)(=O)C(Nc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N2O4S/c1-15-10-12-19(13-11-15)27(25,26)20(21-17-7-3-2-4-8-17)16-6-5-9-18(14-16)22(23)24/h2-14,20-21H,1H3
InChIKeyYEWQABBFQLLRNM-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.49
Rot. Bonds6

About N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline

N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline (PubChem CID 57238089) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
PubChem CID57238089
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
SMILESCc1ccc(S(=O)(=O)C(Nc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N2O4S/c1-15-10-12-19(13-11-15)27(25,26)20(21-17-7-3-2-4-8-17)16-6-5-9-18(14-16)22(23)24/h2-14,20-21H,1H3
InChIKeyYEWQABBFQLLRNM-UHFFFAOYSA-N
XLogP4.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.49
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-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 164686349
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
CID 139807960
N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
CID 46152610
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
CID 4164959
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)acetamide
CID 7543832
3-(4-ethylphenyl)-1-(4-methylphenyl)-3-(3-nitroanilino)propan-1-ol
CID 132591813

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline?
The IUPAC name of N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline (CID 57238089) is N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline?
The canonical SMILES for N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline is Cc1ccc(S(=O)(=O)C(Nc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline?
The InChIKey is YEWQABBFQLLRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-15-10-12-19(13-11-15)27(25,26)20(21-17-7-3-2-4-8-17)16-6-5-9-18(14-16)22(23)24/h2-14,20-21H,1H3.
What are the key properties of N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline?
N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline has a molecular weight of 382.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 57238089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).