methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate

C25H25NO4S2 — CID 15026788

IUPACmethyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CC2
InChIInChI=1S/C25H25NO4S2/c1-30-25(27)20-14-13-19-12-11-18-7-5-6-10-22(18)24(23(19)17-20)31-16-15-26-32(28,29)21-8-3-2-4-9-21/h2-10,13-14,17,24,26H,11-12,15-16H2,1H3
InChIKeyXIFIHYQHJCFFHI-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.37
Rot. Bonds7

About methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate

methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate (PubChem CID 15026788) has the molecular formula C25H25NO4S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate
PubChem CID15026788
Molecular FormulaC25H25NO4S2
Molecular Weight467.61 g/mol
Exact Mass467.12
IUPAC Namemethyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CC2
InChIInChI=1S/C25H25NO4S2/c1-30-25(27)20-14-13-19-12-11-18-7-5-6-10-22(18)24(23(19)17-20)31-16-15-26-32(28,29)21-8-3-2-4-9-21/h2-10,13-14,17,24,26H,11-12,15-16H2,1H3
InChIKeyXIFIHYQHJCFFHI-UHFFFAOYSA-N
XLogP4.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate 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
11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 3078928
[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67836338
methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10321305
methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10339495
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate
CID 10042003
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate
CID 95986142
methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
CID 103834885
methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 67835352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate?
The IUPAC name of 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) is methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate?
The canonical SMILES for methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CC2.
What is the InChIKey of methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate?
The InChIKey is XIFIHYQHJCFFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S2/c1-30-25(27)20-14-13-19-12-11-18-7-5-6-10-22(18)24(23(19)17-20)31-16-15-26-32(28,29)21-8-3-2-4-9-21/h2-10,13-14,17,24,26H,11-12,15-16H2,1H3.
What are the key properties of methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate?
methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 15026788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).