CID 172781519

C26H23ClFN3NaO4S — CID 172781519

IUPAC—
SMILESCCc1nc(-c2ccc(F)cc2)cn1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccccc2Cl)cc1.[Na]
InChIInChI=1S/C26H23ClFN3O4S.Na/c1-2-25-29-23(19-9-11-20(28)12-10-19)17-31(25)21-13-7-18(8-14-21)15-16-35-26(32)30-36(33,34)24-6-4-3-5-22(24)27;/h3-14,17H,2,15-16H2,1H3,(H,30,32);
InChIKeyOIBGQBOHWJJMEG-UHFFFAOYSA-N
MW551.00 g/mol
LogP5.17
Rot. Bonds8

About CID 172781519

CID 172781519 (PubChem CID 172781519) has the molecular formula C26H23ClFN3NaO4S and a molecular weight of 551.00 g/mol.

Molecular Properties

Compound NameCID 172781519
PubChem CID172781519
Molecular FormulaC26H23ClFN3NaO4S
Molecular Weight551.00 g/mol
Exact Mass550.10
IUPAC Name—
SMILESCCc1nc(-c2ccc(F)cc2)cn1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccccc2Cl)cc1.[Na]
InChIInChI=1S/C26H23ClFN3O4S.Na/c1-2-25-29-23(19-9-11-20(28)12-10-19)17-31(25)21-13-7-18(8-14-21)15-16-35-26(32)30-36(33,34)24-6-4-3-5-22(24)27;/h3-14,17H,2,15-16H2,1H3,(H,30,32);
InChIKeyOIBGQBOHWJJMEG-UHFFFAOYSA-N
XLogP5.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 172781519?
The IUPAC name of CID 172781519 (CID 172781519) is not available.
What is the SMILES notation for CID 172781519?
The canonical SMILES for CID 172781519 is CCc1nc(-c2ccc(F)cc2)cn1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccccc2Cl)cc1.[Na].
What is the InChIKey of CID 172781519?
The InChIKey is OIBGQBOHWJJMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4S.Na/c1-2-25-29-23(19-9-11-20(28)12-10-19)17-31(25)21-13-7-18(8-14-21)15-16-35-26(32)30-36(33,34)24-6-4-3-5-22(24)27;/h3-14,17H,2,15-16H2,1H3,(H,30,32);.
What are the key properties of CID 172781519?
CID 172781519 has a molecular weight of 551.00 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172781519 is sourced from PubChem (CID 172781519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).