CID 159827963

C26H31N5NaO3S — CID 159827963

IUPAC—
SMILESCCC1Nc2c(C)cccc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.[Na]
InChIInChI=1S/C26H31N5O3S.Na/c1-3-24-29-25-18(2)5-4-6-23(25)31(24)21-11-7-19(8-12-21)15-16-28-26(32)30-35(33,34)22-13-9-20(17-27)10-14-22;/h4-14,24,29H,3,15-17,27H2,1-2H3,(H2,28,30,32);
InChIKeyFSLWJSTXQNHYLV-UHFFFAOYSA-N
MW516.62 g/mol
LogP3.60
Rot. Bonds8

About CID 159827963

CID 159827963 (PubChem CID 159827963) has the molecular formula C26H31N5NaO3S and a molecular weight of 516.62 g/mol.

Molecular Properties

Compound NameCID 159827963
PubChem CID159827963
Molecular FormulaC26H31N5NaO3S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Name—
SMILESCCC1Nc2c(C)cccc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.[Na]
InChIInChI=1S/C26H31N5O3S.Na/c1-3-24-29-25-18(2)5-4-6-23(25)31(24)21-11-7-19(8-12-21)15-16-28-26(32)30-35(33,34)22-13-9-20(17-27)10-14-22;/h4-14,24,29H,3,15-17,27H2,1-2H3,(H2,28,30,32);
InChIKeyFSLWJSTXQNHYLV-UHFFFAOYSA-N
XLogP3.60
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159827963?
The IUPAC name of CID 159827963 (CID 159827963) is not available.
What is the SMILES notation for CID 159827963?
The canonical SMILES for CID 159827963 is CCC1Nc2c(C)cccc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.[Na].
What is the InChIKey of CID 159827963?
The InChIKey is FSLWJSTXQNHYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S.Na/c1-3-24-29-25-18(2)5-4-6-23(25)31(24)21-11-7-19(8-12-21)15-16-28-26(32)30-35(33,34)22-13-9-20(17-27)10-14-22;/h4-14,24,29H,3,15-17,27H2,1-2H3,(H2,28,30,32);.
What are the key properties of CID 159827963?
CID 159827963 has a molecular weight of 516.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159827963 is sourced from PubChem (CID 159827963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).