2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline

C17H20N2O4S — CID 142578232

IUPAC2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCc1cc(C)c(S(C)(=O)=O)cc1NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4S/c1-12-10-13(2)17(24(3,22)23)11-15(12)18-9-8-14-6-4-5-7-16(14)19(20)21/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyHZXNFCSQRBQLHJ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.27
Rot. Bonds6

About 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline

2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 142578232) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID142578232
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCc1cc(C)c(S(C)(=O)=O)cc1NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4S/c1-12-10-13(2)17(24(3,22)23)11-15(12)18-9-8-14-6-4-5-7-16(14)19(20)21/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyHZXNFCSQRBQLHJ-UHFFFAOYSA-N
XLogP3.27
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.27
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

5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107592138
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
2-N,2-N-dimethyl-1-N-[2-(2-nitrophenyl)ethyl]benzene-1,2-diamine
CID 106759841
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63490060
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107635333
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline (CID 142578232) is 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline is Cc1cc(C)c(S(C)(=O)=O)cc1NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is HZXNFCSQRBQLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-10-13(2)17(24(3,22)23)11-15(12)18-9-8-14-6-4-5-7-16(14)19(20)21/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline?
2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline has a molecular weight of 348.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 142578232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).