4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline

C16H18N2O4S — CID 86785176

IUPAC4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
SMILESCc1ccc(CNc2ccc(C)c(S(C)(=O)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-11-4-6-13(8-15(11)18(19)20)10-17-14-7-5-12(2)16(9-14)23(3,21)22/h4-9,17H,10H2,1-3H3
InChIKeyGQKKOVMZWJLSIE-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.23
Rot. Bonds5

About 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline

4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline (PubChem CID 86785176) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline.

Molecular Properties

Compound Name4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
PubChem CID86785176
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
SMILESCc1ccc(CNc2ccc(C)c(S(C)(=O)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-11-4-6-13(8-15(11)18(19)20)10-17-14-7-5-12(2)16(9-14)23(3,21)22/h4-9,17H,10H2,1-3H3
InChIKeyGQKKOVMZWJLSIE-UHFFFAOYSA-N
XLogP3.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.23
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-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
4-[(4-methyl-3-nitrophenyl)methylamino]benzamide
CID 43760410
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
CID 115376044
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol
CID 110897394
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
CID 106337440

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline?
The IUPAC name of 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline (CID 86785176) is 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline.
What is the SMILES notation for 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline?
The canonical SMILES for 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline is Cc1ccc(CNc2ccc(C)c(S(C)(=O)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline?
The InChIKey is GQKKOVMZWJLSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-4-6-13(8-15(11)18(19)20)10-17-14-7-5-12(2)16(9-14)23(3,21)22/h4-9,17H,10H2,1-3H3.
What are the key properties of 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline?
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline has a molecular weight of 334.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline is sourced from PubChem (CID 86785176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).