3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline

C19H17N3O5S — CID 133393426

IUPAC3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline
SMILESCS(=O)(=O)c1cccc(Nc2cccc(OCc3ccccn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5S/c1-28(25,26)18-10-5-9-17(19(18)22(23)24)21-14-7-4-8-16(12-14)27-13-15-6-2-3-11-20-15/h2-12,21H,13H2,1H3
InChIKeyGODZKNLTSDVYFR-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.72
Rot. Bonds7

About 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline

3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline (PubChem CID 133393426) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline
PubChem CID133393426
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline
SMILESCS(=O)(=O)c1cccc(Nc2cccc(OCc3ccccn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5S/c1-28(25,26)18-10-5-9-17(19(18)22(23)24)21-14-7-4-8-16(12-14)27-13-15-6-2-3-11-20-15/h2-12,21H,13H2,1H3
InChIKeyGODZKNLTSDVYFR-UHFFFAOYSA-N
XLogP3.72
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline 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

2-methylsulfonyl-N-[3-(pyridin-2-ylmethoxy)phenyl]benzenesulfonamide
CID 55645155
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633
2,3-dichloro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzenesulfonamide
CID 43069625
3,4-dimethoxy-N-[3-(pyridin-2-ylmethoxy)phenyl]benzenesulfonamide
CID 43069653
(E)-2-phenyl-N-[3-(pyridin-2-ylmethoxy)phenyl]ethenesulfonamide
CID 43069636
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
2-[[3-(2-nitroethenyl)phenoxy]methyl]pyridine
CID 66707738
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]methanesulfonamide
CID 47064950
4-(tert-butylsulfamoyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 33499844
4-[[3-(pyridin-2-ylmethoxy)phenyl]sulfamoyl]benzoic acid
CID 55645126
1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
CID 133435611
N-[3-(pyridin-2-ylmethoxy)phenyl]thiophene-2-sulfonamide
CID 39839792

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline (CID 133393426) is 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline is CS(=O)(=O)c1cccc(Nc2cccc(OCc3ccccn3)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline?
The InChIKey is GODZKNLTSDVYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-28(25,26)18-10-5-9-17(19(18)22(23)24)21-14-7-4-8-16(12-14)27-13-15-6-2-3-11-20-15/h2-12,21H,13H2,1H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline?
3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline has a molecular weight of 399.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline is sourced from PubChem (CID 133393426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).