[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate

C20H18N2O4S2 — CID 178111550

IUPAC[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate
SMILESCONc1ccc(OC(=O)OCc2ccc(SSc3ccccn3)cc2)cc1
InChIInChI=1S/C20H18N2O4S2/c1-24-22-16-7-9-17(10-8-16)26-20(23)25-14-15-5-11-18(12-6-15)27-28-19-4-2-3-13-21-19/h2-13,22H,14H2,1H3
InChIKeyYNEXSRWCNSMVQD-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.57
Rot. Bonds8

About [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate

[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate (PubChem CID 178111550) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate.

Molecular Properties

Compound Name[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate
PubChem CID178111550
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate
SMILESCONc1ccc(OC(=O)OCc2ccc(SSc3ccccn3)cc2)cc1
InChIInChI=1S/C20H18N2O4S2/c1-24-22-16-7-9-17(10-8-16)26-20(23)25-14-15-5-11-18(12-6-15)27-28-19-4-2-3-13-21-19/h2-13,22H,14H2,1H3
InChIKeyYNEXSRWCNSMVQD-UHFFFAOYSA-N
XLogP5.57
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate
CID 163216336
2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
CID 155574682
[4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate
CID 155451406
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl (4-methylphenyl) carbonate
CID 118690287
ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate
CID 155908054
[4-(prop-2-enoxycarbonyloxymethyl)phenyl] prop-2-enyl carbonate
CID 66614557
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] 2,2-dimethylpropanoate;O-[[4-[[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl]disulfanyl]phenyl]methyl] 2-(4-methylphenyl)ethanethioate;O-[[6-[[5-[(4-methylphenyl)carbamothioyloxymethyl]-2-pyridinyl]disulfanyl]-3-pyridinyl]methyl] 2-(4-methylphenyl)ethanethioate
CID 158383313
(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 143690865
benzyl (4-formylphenyl) carbonate
CID 11334337
3-amino-2-(dimethylamino)-1-[4-(pyridin-2-yldisulfanyl)phenyl]propan-1-ol
CID 146511938
2-methylpent-2-enamide;2-(pyridin-2-yldisulfanyl)pyridine
CID 174994599

Frequently Asked Questions

What is the IUPAC name of [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate?
The IUPAC name of [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate (CID 178111550) is [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate.
What is the SMILES notation for [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate?
The canonical SMILES for [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate is CONc1ccc(OC(=O)OCc2ccc(SSc3ccccn3)cc2)cc1.
What is the InChIKey of [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate?
The InChIKey is YNEXSRWCNSMVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-24-22-16-7-9-17(10-8-16)26-20(23)25-14-15-5-11-18(12-6-15)27-28-19-4-2-3-13-21-19/h2-13,22H,14H2,1H3.
What are the key properties of [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate?
[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate has a molecular weight of 414.51 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate is sourced from PubChem (CID 178111550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).