N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline

C17H20N2O4S — CID 133402272

IUPACN-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCc1cc(C)cc(CCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)c1
InChIInChI=1S/C17H20N2O4S/c1-12-8-13(2)10-14(9-12)6-7-18-15-4-5-16(19(20)21)17(11-15)24(3,22)23/h4-5,8-11,18H,6-7H2,1-3H3
InChIKeyCRYSBQHUNSMVJN-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.27
Rot. Bonds6

About N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline

N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133402272) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133402272
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCc1cc(C)cc(CCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)c1
InChIInChI=1S/C17H20N2O4S/c1-12-8-13(2)10-14(9-12)6-7-18-15-4-5-16(19(20)21)17(11-15)24(3,22)23/h4-5,8-11,18H,6-7H2,1-3H3
InChIKeyCRYSBQHUNSMVJN-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

N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133401706
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133400773
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-[2-(2-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
CID 133402533
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133404846

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline (CID 133402272) is N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline is Cc1cc(C)cc(CCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is CRYSBQHUNSMVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-8-13(2)10-14(9-12)6-7-18-15-4-5-16(19(20)21)17(11-15)24(3,22)23/h4-5,8-11,18H,6-7H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline 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 N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133402272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).