(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate

C19H20N2O5S2 — CID 155484727

IUPAC(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CCCCC[C@@H]1SSc1ccccn1
InChIInChI=1S/C19H20N2O5S2/c22-19(25-15-11-9-14(10-12-15)21(23)24)26-16-6-2-1-3-7-17(16)27-28-18-8-4-5-13-20-18/h4-5,8-13,16-17H,1-3,6-7H2/t16-,17-/m0/s1
InChIKeyQNYLWNCKHSHYDK-IRXDYDNUSA-N
MW420.51 g/mol
LogP5.65
Rot. Bonds6

About (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate

(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate (PubChem CID 155484727) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate
PubChem CID155484727
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CCCCC[C@@H]1SSc1ccccn1
InChIInChI=1S/C19H20N2O5S2/c22-19(25-15-11-9-14(10-12-15)21(23)24)26-16-6-2-1-3-7-17(16)27-28-18-8-4-5-13-20-18/h4-5,8-13,16-17H,1-3,6-7H2/t16-,17-/m0/s1
InChIKeyQNYLWNCKHSHYDK-IRXDYDNUSA-N
XLogP5.65
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate
CID 155484740
(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate
CID 155484814
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
CID 155574682
cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate
CID 88919399
2-[(2-methylcyclohexyl)disulfanyl]pyridine
CID 155476291
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
CID 175053604
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
CID 130304770
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate?
The IUPAC name of (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate (CID 155484727) is (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate.
What is the SMILES notation for (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate?
The canonical SMILES for (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CCCCC[C@@H]1SSc1ccccn1.
What is the InChIKey of (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate?
The InChIKey is QNYLWNCKHSHYDK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c22-19(25-15-11-9-14(10-12-15)21(23)24)26-16-6-2-1-3-7-17(16)27-28-18-8-4-5-13-20-18/h4-5,8-13,16-17H,1-3,6-7H2/t16-,17-/m0/s1.
What are the key properties of (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate?
(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate has a molecular weight of 420.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate is sourced from PubChem (CID 155484727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).