11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C24H23NO5S2 — CID 10412393

IUPAC11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO5S2/c1-25(32(28,29)19-8-3-2-4-9-19)13-14-31-23-20-10-6-5-7-18(20)16-30-22-12-11-17(24(26)27)15-21(22)23/h2-12,15,23H,13-14,16H2,1H3,(H,26,27)
InChIKeyGODBHXSVNOESLI-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.42
Rot. Bonds7

About 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10412393) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10412393
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Name11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO5S2/c1-25(32(28,29)19-8-3-2-4-9-19)13-14-31-23-20-10-6-5-7-18(20)16-30-22-12-11-17(24(26)27)15-21(22)23/h2-12,15,23H,13-14,16H2,1H3,(H,26,27)
InChIKeyGODBHXSVNOESLI-UHFFFAOYSA-N
XLogP4.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10412393) is 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is CN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1.
What is the InChIKey of 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is GODBHXSVNOESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S2/c1-25(32(28,29)19-8-3-2-4-9-19)13-14-31-23-20-10-6-5-7-18(20)16-30-22-12-11-17(24(26)27)15-21(22)23/h2-12,15,23H,13-14,16H2,1H3,(H,26,27).
What are the key properties of 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10412393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).