11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid

C23H21NO4S3 — CID 10050461

IUPAC11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2
InChIInChI=1S/C23H21NO4S3/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)29-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26)
InChIKeyKQCDAMXNJBCRPM-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.79
Rot. Bonds7

About 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid

11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid (PubChem CID 10050461) has the molecular formula C23H21NO4S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid
PubChem CID10050461
Molecular FormulaC23H21NO4S3
Molecular Weight471.63 g/mol
Exact Mass471.06
IUPAC Name11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2
InChIInChI=1S/C23H21NO4S3/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)29-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26)
InChIKeyKQCDAMXNJBCRPM-UHFFFAOYSA-N
XLogP4.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid?
The IUPAC name of 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid (CID 10050461) is 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2.
What is the InChIKey of 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid?
The InChIKey is KQCDAMXNJBCRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S3/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)29-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26).
What are the key properties of 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid?
11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid has a molecular weight of 471.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzothiepine-2-carboxylic acid is sourced from PubChem (CID 10050461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).