N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline

C15H15FN2O4S — CID 122135328

IUPACN-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
SMILESCCS(=O)(=O)c1ccc(CNc2cccc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15FN2O4S/c1-2-23(21,22)12-8-6-11(7-9-12)10-17-14-5-3-4-13(16)15(14)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyOFTRAQSWOVUTRC-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.14
Rot. Bonds6

About N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline

N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline (PubChem CID 122135328) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
PubChem CID122135328
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
SMILESCCS(=O)(=O)c1ccc(CNc2cccc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15FN2O4S/c1-2-23(21,22)12-8-6-11(7-9-12)10-17-14-5-3-4-13(16)15(14)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyOFTRAQSWOVUTRC-UHFFFAOYSA-N
XLogP3.14
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.14
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'}

Analyze N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-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-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
N-[4-[(3-fluoro-2-nitroanilino)methyl]phenyl]-N-methylpyridine-4-carboxamide
CID 133316364
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
CID 63237015
N-ethyl-2-(3-fluoro-2-nitroanilino)acetamide
CID 60788724
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline (CID 122135328) is N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline is CCS(=O)(=O)c1ccc(CNc2cccc(F)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline?
The InChIKey is OFTRAQSWOVUTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-2-23(21,22)12-8-6-11(7-9-12)10-17-14-5-3-4-13(16)15(14)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline?
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline has a molecular weight of 338.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline is sourced from PubChem (CID 122135328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).