CID 69460171

C35H28F2N2NaO5S — CID 69460171

IUPAC—
SMILESN#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1.[Na]
InChIInChI=1S/C35H28F2N2O5S.Na/c36-32-14-13-31(21-33(32)37)45(41,42)39-35(40)15-12-28-11-9-26(23-44-30-7-3-4-25(19-30)22-38)20-34(28)43-17-16-24-8-10-27-5-1-2-6-29(27)18-24;/h1-11,13-14,18-21H,12,15-17,23H2,(H,39,40);
InChIKeyGLDRFOGFXDQGNS-UHFFFAOYSA-N
MW649.67 g/mol
LogP6.25
Rot. Bonds12

About CID 69460171

CID 69460171 (PubChem CID 69460171) has the molecular formula C35H28F2N2NaO5S and a molecular weight of 649.67 g/mol.

Molecular Properties

Compound NameCID 69460171
PubChem CID69460171
Molecular FormulaC35H28F2N2NaO5S
Molecular Weight649.67 g/mol
Exact Mass649.16
IUPAC Name—
SMILESN#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1.[Na]
InChIInChI=1S/C35H28F2N2O5S.Na/c36-32-14-13-31(21-33(32)37)45(41,42)39-35(40)15-12-28-11-9-26(23-44-30-7-3-4-25(19-30)22-38)20-34(28)43-17-16-24-8-10-27-5-1-2-6-29(27)18-24;/h1-11,13-14,18-21H,12,15-17,23H2,(H,39,40);
InChIKeyGLDRFOGFXDQGNS-UHFFFAOYSA-N
XLogP6.25
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 69460171?
The IUPAC name of CID 69460171 (CID 69460171) is not available.
What is the SMILES notation for CID 69460171?
The canonical SMILES for CID 69460171 is N#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1.[Na].
What is the InChIKey of CID 69460171?
The InChIKey is GLDRFOGFXDQGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N2O5S.Na/c36-32-14-13-31(21-33(32)37)45(41,42)39-35(40)15-12-28-11-9-26(23-44-30-7-3-4-25(19-30)22-38)20-34(28)43-17-16-24-8-10-27-5-1-2-6-29(27)18-24;/h1-11,13-14,18-21H,12,15-17,23H2,(H,39,40);.
What are the key properties of CID 69460171?
CID 69460171 has a molecular weight of 649.67 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69460171 is sourced from PubChem (CID 69460171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).