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

C24H21NO4S2 — CID 10478975

IUPAC2-[2-(benzenesulfonamido)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)c1ccccc1)c1ccccc1C=C2
InChIInChI=1S/C24H21NO4S2/c26-24(27)19-13-12-18-11-10-17-6-4-5-9-21(17)23(22(18)16-19)30-15-14-25-31(28,29)20-7-2-1-3-8-20/h1-13,16,23,25H,14-15H2,(H,26,27)
InChIKeyDUJNXVXZBCKKHP-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.67
Rot. Bonds7

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

2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (PubChem CID 10478975) has the molecular formula C24H21NO4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[2-(benzenesulfonamido)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-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
PubChem CID10478975
Molecular FormulaC24H21NO4S2
Molecular Weight451.57 g/mol
Exact Mass451.09
IUPAC Name2-[2-(benzenesulfonamido)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)c1ccccc1)c1ccccc1C=C2
InChIInChI=1S/C24H21NO4S2/c26-24(27)19-13-12-18-11-10-17-6-4-5-9-21(17)23(22(18)16-19)30-15-14-25-31(28,29)20-7-2-1-3-8-20/h1-13,16,23,25H,14-15H2,(H,26,27)
InChIKeyDUJNXVXZBCKKHP-UHFFFAOYSA-N
XLogP4.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonamido)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-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (CID 10478975) is 2-[2-(benzenesulfonamido)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-(benzenesulfonamido)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-(benzenesulfonamido)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)c1ccccc1)c1ccccc1C=C2.
What is the InChIKey of 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The InChIKey is DUJNXVXZBCKKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S2/c26-24(27)19-13-12-18-11-10-17-6-4-5-9-21(17)23(22(18)16-19)30-15-14-25-31(28,29)20-7-2-1-3-8-20/h1-13,16,23,25H,14-15H2,(H,26,27).
What are the key properties of 2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
2-[2-(benzenesulfonamido)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 451.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonamido)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 10478975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).