N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline

C15H15FN2O5S — CID 133393633

IUPACN-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
SMILESCCOc1ccc(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H15FN2O5S/c1-3-23-13-8-7-10(9-11(13)16)17-12-5-4-6-14(24(2,21)22)15(12)18(19)20/h4-9,17H,3H2,1-2H3
InChIKeyAJAAYKBMWKPZAO-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.28
Rot. Bonds6

About N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline

N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393633) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
PubChem CID133393633
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC NameN-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
SMILESCCOc1ccc(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H15FN2O5S/c1-3-23-13-8-7-10(9-11(13)16)17-12-5-4-6-14(24(2,21)22)15(12)18(19)20/h4-9,17H,3H2,1-2H3
InChIKeyAJAAYKBMWKPZAO-UHFFFAOYSA-N
XLogP3.28
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-ethoxy-3-fluorophenyl)-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-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline
CID 133298124
3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline
CID 133393426
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
CID 133435611
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393206
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 133393290
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline (CID 133393633) is N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline is CCOc1ccc(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1F.
What is the InChIKey of N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline?
The InChIKey is AJAAYKBMWKPZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-3-23-13-8-7-10(9-11(13)16)17-12-5-4-6-14(24(2,21)22)15(12)18(19)20/h4-9,17H,3H2,1-2H3.
What are the key properties of N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline?
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline has a molecular weight of 354.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).