CID 159246045

C28H28ClN3NaO4S — CID 159246045

IUPAC—
SMILESCC(C)(C)c1nc(-c2ccccc2)cn1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccccc2Cl)cc1.[Na]
InChIInChI=1S/C28H28ClN3O4S.Na/c1-28(2,3)26-30-24(21-9-5-4-6-10-21)19-32(26)22-15-13-20(14-16-22)17-18-36-27(33)31-37(34,35)25-12-8-7-11-23(25)29;/h4-16,19H,17-18H2,1-3H3,(H,31,33);
InChIKeyKURSPPWHNWMGIH-UHFFFAOYSA-N
MW561.06 g/mol
LogP5.77
Rot. Bonds7

About CID 159246045

CID 159246045 (PubChem CID 159246045) has the molecular formula C28H28ClN3NaO4S and a molecular weight of 561.06 g/mol.

Molecular Properties

Compound NameCID 159246045
PubChem CID159246045
Molecular FormulaC28H28ClN3NaO4S
Molecular Weight561.06 g/mol
Exact Mass560.14
IUPAC Name—
SMILESCC(C)(C)c1nc(-c2ccccc2)cn1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccccc2Cl)cc1.[Na]
InChIInChI=1S/C28H28ClN3O4S.Na/c1-28(2,3)26-30-24(21-9-5-4-6-10-21)19-32(26)22-15-13-20(14-16-22)17-18-36-27(33)31-37(34,35)25-12-8-7-11-23(25)29;/h4-16,19H,17-18H2,1-3H3,(H,31,33);
InChIKeyKURSPPWHNWMGIH-UHFFFAOYSA-N
XLogP5.77
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 159246045?
The IUPAC name of CID 159246045 (CID 159246045) is not available.
What is the SMILES notation for CID 159246045?
The canonical SMILES for CID 159246045 is CC(C)(C)c1nc(-c2ccccc2)cn1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccccc2Cl)cc1.[Na].
What is the InChIKey of CID 159246045?
The InChIKey is KURSPPWHNWMGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S.Na/c1-28(2,3)26-30-24(21-9-5-4-6-10-21)19-32(26)22-15-13-20(14-16-22)17-18-36-27(33)31-37(34,35)25-12-8-7-11-23(25)29;/h4-16,19H,17-18H2,1-3H3,(H,31,33);.
What are the key properties of CID 159246045?
CID 159246045 has a molecular weight of 561.06 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159246045 is sourced from PubChem (CID 159246045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).