disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate

C28H24Cl2N2Na2O6S — CID 15970705

IUPACdisodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate
SMILESO=C([O-])c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1CCCCC/C([O-])=N/S(=O)(=O)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C28H26Cl2N2O6S.2Na/c29-23-10-7-11-24(30)22(23)18-38-20-13-14-25-19(16-20)17-26(28(34)35)32(25)15-6-2-5-12-27(33)31-39(36,37)21-8-3-1-4-9-21;;/h1,3-4,7-11,13-14,16-17H,2,5-6,12,15,18H2,(H,31,33)(H,34,35);;/q;2*+1/p-2
InChIKeyWYPDOANOHOAZKN-UHFFFAOYSA-L
MW633.46 g/mol
LogP-1.39
Rot. Bonds12

About disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate

disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate (PubChem CID 15970705) has the molecular formula C28H24Cl2N2Na2O6S and a molecular weight of 633.46 g/mol. Its IUPAC name is disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate.

Molecular Properties

Compound Namedisodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate
PubChem CID15970705
Molecular FormulaC28H24Cl2N2Na2O6S
Molecular Weight633.46 g/mol
Exact Mass632.05
IUPAC Namedisodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate
SMILESO=C([O-])c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1CCCCC/C([O-])=N/S(=O)(=O)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C28H26Cl2N2O6S.2Na/c29-23-10-7-11-24(30)22(23)18-38-20-13-14-25-19(16-20)17-26(28(34)35)32(25)15-6-2-5-12-27(33)31-39(36,37)21-8-3-1-4-9-21;;/h1,3-4,7-11,13-14,16-17H,2,5-6,12,15,18H2,(H,31,33)(H,34,35);;/q;2*+1/p-2
InChIKeyWYPDOANOHOAZKN-UHFFFAOYSA-L
XLogP-1.39
TPSA123.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.46
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate?
The IUPAC name of disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate (CID 15970705) is disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate.
What is the SMILES notation for disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate?
The canonical SMILES for disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate is O=C([O-])c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1CCCCC/C([O-])=N/S(=O)(=O)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate?
The InChIKey is WYPDOANOHOAZKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H26Cl2N2O6S.2Na/c29-23-10-7-11-24(30)22(23)18-38-20-13-14-25-19(16-20)17-26(28(34)35)32(25)15-6-2-5-12-27(33)31-39(36,37)21-8-3-1-4-9-21;;/h1,3-4,7-11,13-14,16-17H,2,5-6,12,15,18H2,(H,31,33)(H,34,35);;/q;2*+1/p-2.
What are the key properties of disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate?
disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate has a molecular weight of 633.46 g/mol, XLogP of -1.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(6Z)-6-(benzenesulfonylimino)-6-oxidohexyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylate is sourced from PubChem (CID 15970705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).