2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline

C15H16N2O3S — CID 2787879

IUPAC2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline
SMILESCOc1ccc(C(C[N+](=O)[O-])Sc2ccccc2N)cc1
InChIInChI=1S/C15H16N2O3S/c1-20-12-8-6-11(7-9-12)15(10-17(18)19)21-14-5-3-2-4-13(14)16/h2-9,15H,10,16H2,1H3
InChIKeyZXUUTPKDKOWHNZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.39
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline

2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline (PubChem CID 2787879) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline
PubChem CID2787879
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline
SMILESCOc1ccc(C(C[N+](=O)[O-])Sc2ccccc2N)cc1
InChIInChI=1S/C15H16N2O3S/c1-20-12-8-6-11(7-9-12)15(10-17(18)19)21-14-5-3-2-4-13(14)16/h2-9,15H,10,16H2,1H3
InChIKeyZXUUTPKDKOWHNZ-UHFFFAOYSA-N
XLogP3.39
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline 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-((2-Aminophenyl)thio)-2-(1,3-benzodioxol-5-yl)ethyl)(hydroxy)azane oxide
CID 340720
Benzenesulfonamide, N-[(4-methoxyphenyl)methyl]-2-nitro-
CID 796366
2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline
CID 3246673
2-[1-(4-Ethoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 340719
4-[1-(4-Methoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 2826416
N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 874458
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 737618
(2E,4E,6Z,8E)-7-(4-methoxyphenyl)-3-methyl-9-(4-nitrophenyl)nona-2,4,6,8-tetraen-1-amine
CID 121373934
2-[1-(4-Methoxyphenyl)-2-nitro-butyl]sulfanylaniline
CID 11256033
2-[1-(4-Ethoxyphenyl)-2-nitro-butyl]sulfanylaniline
CID 11427974
2-(4-Methoxybenzylthio)aniline
CID 12770209
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline (CID 2787879) is 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline is COc1ccc(C(C[N+](=O)[O-])Sc2ccccc2N)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
The InChIKey is ZXUUTPKDKOWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-12-8-6-11(7-9-12)15(10-17(18)19)21-14-5-3-2-4-13(14)16/h2-9,15H,10,16H2,1H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline has a molecular weight of 304.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline is sourced from PubChem (CID 2787879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).