1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene

C19H15F2N2O3S2- — CID 57137069

IUPAC1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene
SMILESNc1ccc(Sc2ccc(NS(=O)[O-])c(COc3ccc(F)cc3F)c2)cc1
InChIInChI=1S/C19H16F2N2O3S2/c20-13-1-8-19(17(21)10-13)26-11-12-9-16(6-7-18(12)23-28(24)25)27-15-4-2-14(22)3-5-15/h1-10,23H,11,22H2,(H,24,25)/p-1
InChIKeyMQDSCRAVPDNAKX-UHFFFAOYSA-M
MW421.47 g/mol
LogP4.48
Rot. Bonds7

About 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene

1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene (PubChem CID 57137069) has the molecular formula C19H15F2N2O3S2- and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene
PubChem CID57137069
Molecular FormulaC19H15F2N2O3S2-
Molecular Weight421.47 g/mol
Exact Mass421.05
IUPAC Name1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene
SMILESNc1ccc(Sc2ccc(NS(=O)[O-])c(COc3ccc(F)cc3F)c2)cc1
InChIInChI=1S/C19H16F2N2O3S2/c20-13-1-8-19(17(21)10-13)26-11-12-9-16(6-7-18(12)23-28(24)25)27-15-4-2-14(22)3-5-15/h1-10,23H,11,22H2,(H,24,25)/p-1
InChIKeyMQDSCRAVPDNAKX-UHFFFAOYSA-M
XLogP4.48
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene 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-phenylmethoxy-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166632544
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)aniline
CID 162623276
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)aniline
CID 162623278
2,4-Difluoro-1-[[2-(sulfinatoamino)phenyl]methoxy]benzene
CID 57227288
3-[[3-(Trifluoromethylsulfanyl)phenyl]methoxy]aniline
CID 69527025
N-(5-fluoro-2-methylphenyl)-4-phenylmethoxybenzenesulfonamide
CID 89484220
N-(3,5-difluorophenyl)-4-phenylmethoxybenzenesulfonamide
CID 89484272
N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide
CID 129255846
2,4-difluoro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2478021
3,4-difluoro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 8189933
2,5-difluoro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 9234697
4-amino-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]benzenesulfonamide
CID 20993729

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene?
The IUPAC name of 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene (CID 57137069) is 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene.
What is the SMILES notation for 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene?
The canonical SMILES for 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene is Nc1ccc(Sc2ccc(NS(=O)[O-])c(COc3ccc(F)cc3F)c2)cc1.
What is the InChIKey of 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene?
The InChIKey is MQDSCRAVPDNAKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F2N2O3S2/c20-13-1-8-19(17(21)10-13)26-11-12-9-16(6-7-18(12)23-28(24)25)27-15-4-2-14(22)3-5-15/h1-10,23H,11,22H2,(H,24,25)/p-1.
What are the key properties of 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene?
1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene has a molecular weight of 421.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene is sourced from PubChem (CID 57137069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).