2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

C26H25NO4S2 — CID 57279734

IUPAC2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SC=CNS(=O)(=O)CCc1ccccc1)c1ccccc1CC2
InChIInChI=1S/C26H25NO4S2/c28-26(29)22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)32-16-15-27-33(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-13,15-16,18,25,27H,10-11,14,17H2,(H,28,29)
InChIKeyJHULLGZOQIVVAV-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.94
Rot. Bonds8

About 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (PubChem CID 57279734) has the molecular formula C26H25NO4S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
PubChem CID57279734
Molecular FormulaC26H25NO4S2
Molecular Weight479.62 g/mol
Exact Mass479.12
IUPAC Name2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SC=CNS(=O)(=O)CCc1ccccc1)c1ccccc1CC2
InChIInChI=1S/C26H25NO4S2/c28-26(29)22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)32-16-15-27-33(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-13,15-16,18,25,27H,10-11,14,17H2,(H,28,29)
InChIKeyJHULLGZOQIVVAV-UHFFFAOYSA-N
XLogP4.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid with MolForge

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Related Compounds

2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 10026942
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
3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid
CID 166239296
11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 3078928
2-[4-[2-(2-phenylethylsulfonylamino)ethenyl]phenyl]acetic acid
CID 56623762
(3R)-3-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798644
2-phenyl-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]ethanesulfonamide
CID 27558234
[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
4-[2-(2-morpholin-4-ylethylsulfamoyl)ethyl]benzoic acid
CID 90187479
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methoxyphenyl)ethanesulfonamide
CID 42064977
N-(3,4-dihydro-2H-chromen-3-yl)-2-phenylethanesulfonamide
CID 110751566
(3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 175270949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The IUPAC name of 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (CID 57279734) is 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(SC=CNS(=O)(=O)CCc1ccccc1)c1ccccc1CC2.
What is the InChIKey of 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The InChIKey is JHULLGZOQIVVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S2/c28-26(29)22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)32-16-15-27-33(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-13,15-16,18,25,27H,10-11,14,17H2,(H,28,29).
What are the key properties of 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid has a molecular weight of 479.62 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethylsulfonylamino)ethenylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is sourced from PubChem (CID 57279734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).