N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline

C16H18N2O4S — CID 133400838

IUPACN-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCc1cccc(CCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H18N2O4S/c1-12-4-3-5-13(10-12)8-9-17-14-6-7-15(18(19)20)16(11-14)23(2,21)22/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyKWQLENSXUHDTGQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.96
Rot. Bonds6

About N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline

N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133400838) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133400838
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCc1cccc(CCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H18N2O4S/c1-12-4-3-5-13(10-12)8-9-17-14-6-7-15(18(19)20)16(11-14)23(2,21)22/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyKWQLENSXUHDTGQ-UHFFFAOYSA-N
XLogP2.96
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.96
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-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133401706
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
CID 55062133
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
4-fluoro-N-[2-(3-methylphenyl)ethyl]aniline
CID 22960583
4-N-[2-(3-methylphenyl)ethyl]benzene-1,2,4-triamine
CID 106750720
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline (CID 133400838) is N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline is Cc1cccc(CCNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is KWQLENSXUHDTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-4-3-5-13(10-12)8-9-17-14-6-7-15(18(19)20)16(11-14)23(2,21)22/h3-7,10-11,17H,8-9H2,1-2H3.
What are the key properties of N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline?
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 334.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133400838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).