[2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate

C26H25NO5S2 — CID 67835525

IUPAC[2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCNS(=O)(=O)C=Cc1ccccc1)c1ccccc1CC2
InChIInChI=1S/C26H25NO5S2/c28-26(29)32-22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)33-16-15-27-34(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-14,17-18,25,27H,10-11,15-16H2,(H,28,29)
InChIKeyIKSRNDBECDITGY-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.25
Rot. Bonds8

About [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate

[2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate (PubChem CID 67835525) has the molecular formula C26H25NO5S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate
PubChem CID67835525
Molecular FormulaC26H25NO5S2
Molecular Weight495.62 g/mol
Exact Mass495.12
IUPAC Name[2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCNS(=O)(=O)C=Cc1ccccc1)c1ccccc1CC2
InChIInChI=1S/C26H25NO5S2/c28-26(29)32-22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)33-16-15-27-34(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-14,17-18,25,27H,10-11,15-16H2,(H,28,29)
InChIKeyIKSRNDBECDITGY-UHFFFAOYSA-N
XLogP5.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate with MolForge

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Related Compounds

[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67836338
methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate
CID 15026788
2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
CID 139604880
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
CID 103834908
(E)-N-(2-aminoethyl)-2-phenylethenesulfonamide
CID 43603519
(E)-N-[2-(ethylamino)ethyl]-2-phenylethenesulfonamide
CID 55100588
(E)-2-phenyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide
CID 2375188
(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
CID 95984419
(E)-2-phenyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]ethenesulfonamide
CID 34105825
2-(2-phenylethenylsulfonylamino)acetate
CID 4137274
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
CID 90523087
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-phenylethenesulfonamide
CID 91939423

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate?
The IUPAC name of [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate (CID 67835525) is [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate.
What is the SMILES notation for [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate?
The canonical SMILES for [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(SCCNS(=O)(=O)C=Cc1ccccc1)c1ccccc1CC2.
What is the InChIKey of [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate?
The InChIKey is IKSRNDBECDITGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S2/c28-26(29)32-22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)33-16-15-27-34(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-14,17-18,25,27H,10-11,15-16H2,(H,28,29).
What are the key properties of [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate?
[2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate has a molecular weight of 495.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate is sourced from PubChem (CID 67835525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).