N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline

C17H20N2O4S — CID 9025602

IUPACN-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H20N2O4S/c1-12-5-6-14(13(2)9-12)11-18(3)16-8-7-15(24(4,22)23)10-17(16)19(20)21/h5-10H,11H2,1-4H3
InChIKeyMXRGOLPARLUXQJ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.25
Rot. Bonds5

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

N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline (PubChem CID 9025602) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
PubChem CID9025602
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H20N2O4S/c1-12-5-6-14(13(2)9-12)11-18(3)16-8-7-15(24(4,22)23)10-17(16)19(20)21/h5-10H,11H2,1-4H3
InChIKeyMXRGOLPARLUXQJ-UHFFFAOYSA-N
XLogP3.25
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.25
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-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9029967
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 7922950

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline (CID 9025602) is N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline is Cc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The InChIKey is MXRGOLPARLUXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-5-6-14(13(2)9-12)11-18(3)16-8-7-15(24(4,22)23)10-17(16)19(20)21/h5-10H,11H2,1-4H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline has a molecular weight of 348.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9025602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).