N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline

C16H18N2O4S — CID 9113750

IUPACN-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCc1ccccc1CN(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-12-6-4-5-7-13(12)11-17(2)15-9-8-14(23(3,21)22)10-16(15)18(19)20/h4-10H,11H2,1-3H3
InChIKeyOXYDJDFGPRKBEQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.94
Rot. Bonds5

About N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline

N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 9113750) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID9113750
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCc1ccccc1CN(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-12-6-4-5-7-13(12)11-17(2)15-9-8-14(23(3,21)22)10-16(15)18(19)20/h4-10H,11H2,1-3H3
InChIKeyOXYDJDFGPRKBEQ-UHFFFAOYSA-N
XLogP2.94
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
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-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9025602
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 87015782
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
N-(2,3-dimethylphenyl)-2-(N-methyl-2-nitro-4-sulfamoylanilino)acetamide
CID 18281198

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline (CID 9113750) is N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline is Cc1ccccc1CN(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is OXYDJDFGPRKBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-6-4-5-7-13(12)11-17(2)15-9-8-14(23(3,21)22)10-16(15)18(19)20/h4-10H,11H2,1-3H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline?
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 334.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9113750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).