2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid

C26H23NO4S2 — CID 14724128

IUPAC2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1C=C2
InChIInChI=1S/C26H23NO4S2/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/h1-14,17-18,25,27H,15-16H2,(H,28,29)/b17-14+
InChIKeyYISYDCQDAOAVRY-SAPNQHFASA-N
MW477.61 g/mol
LogP5.28
Rot. Bonds8

About 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid

2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (PubChem CID 14724128) has the molecular formula C26H23NO4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
PubChem CID14724128
Molecular FormulaC26H23NO4S2
Molecular Weight477.61 g/mol
Exact Mass477.11
IUPAC Name2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1C=C2
InChIInChI=1S/C26H23NO4S2/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/h1-14,17-18,25,27H,15-16H2,(H,28,29)/b17-14+
InChIKeyYISYDCQDAOAVRY-SAPNQHFASA-N
XLogP5.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid with MolForge

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Related Compounds

5-(2-Benzenesulfonylamino-ethylsulfanyl)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-3-carboxylic acid
CID 10026942
11-((2-((Phenylsulfonyl)amino)ethyl)thio)-6,11-dihydrodibenzo(b,e)thiepin-2-carboxylic acid
CID 10050461
5-(2-Benzenesulfonylamino-ethylsulfanyl)-5H-dibenzo[a,d]cycloheptene-3-carboxylic acid
CID 10478975
3-[(2-Benzenesulfonylamino-ethylsulfanyl)-phenyl-methyl]-benzoic acid
CID 10455224
3-[2-Aminoethylsulfanyl(diphenyl)methyl]benzoic acid
CID 57326783
4''-[1-Methyl-2-(propane-2-sulfonylamino)-ethyl]-biphenyl-4-carboxylic acid
CID 10713611
4-((2-Amino-2-carboxyethylthio)diphenylmethyl) benzoic acid
CID 283741
4-[[(2R)-2-amino-2-carboxyethyl]sulfanyl-diphenylmethyl]benzoic acid
CID 57391606
3-[3-[2-(Methanesulfonamido)ethyl]phenyl]benzoic acid
CID 145956779
2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 14724127
2-methyl-4-[[[(Z)-3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyl]disulfanyl]methyl]benzoic acid
CID 166729242
2-Methyl-4-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]prop-1-enyldisulfanyl]methyl]benzoic acid
CID 166729243

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The IUPAC name of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (CID 14724128) is 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid.
What is the SMILES notation for 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The canonical SMILES for 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1C=C2.
What is the InChIKey of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The InChIKey is YISYDCQDAOAVRY-SAPNQHFASA-N. The full InChI is InChI=1S/C26H23NO4S2/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/h1-14,17-18,25,27H,15-16H2,(H,28,29)/b17-14+.
What are the key properties of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid has a molecular weight of 477.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid is sourced from PubChem (CID 14724128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).