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

C16H18N2O5S — CID 133393045

IUPACN-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(OCCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S/c1-12-6-8-13(9-7-12)23-11-10-17-14-4-3-5-15(24(2,21)22)16(14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyQXYYUSLTWNCVHA-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.80
Rot. Bonds7

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

N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393045) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393045
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(OCCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S/c1-12-6-8-13(9-7-12)23-11-10-17-14-4-3-5-15(24(2,21)22)16(14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyQXYYUSLTWNCVHA-UHFFFAOYSA-N
XLogP2.80
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393784
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
2-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 60679505
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide
CID 133432585
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 133393045) is N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline is Cc1ccc(OCCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is QXYYUSLTWNCVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12-6-8-13(9-7-12)23-11-10-17-14-4-3-5-15(24(2,21)22)16(14)18(19)20/h3-9,17H,10-11H2,1-2H3.
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 350.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).