CID 67849083

C23H27N3NaO6S — CID 67849083

IUPAC—
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO.[Na]
InChIInChI=1S/C23H27N3O6S.Na/c1-23(2,3)16-9-11-17(12-10-16)33(28,29)26-21-20(22(25-15-24-21)31-14-13-27)32-19-8-6-5-7-18(19)30-4;/h5-12,15,27H,13-14H2,1-4H3,(H,24,25,26);
InChIKeyLWKYMMMLRKNQSO-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.37
Rot. Bonds9

About CID 67849083

CID 67849083 (PubChem CID 67849083) has the molecular formula C23H27N3NaO6S and a molecular weight of 496.54 g/mol.

Molecular Properties

Compound NameCID 67849083
PubChem CID67849083
Molecular FormulaC23H27N3NaO6S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name—
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO.[Na]
InChIInChI=1S/C23H27N3O6S.Na/c1-23(2,3)16-9-11-17(12-10-16)33(28,29)26-21-20(22(25-15-24-21)31-14-13-27)32-19-8-6-5-7-18(19)30-4;/h5-12,15,27H,13-14H2,1-4H3,(H,24,25,26);
InChIKeyLWKYMMMLRKNQSO-UHFFFAOYSA-N
XLogP3.37
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 67849083?
The IUPAC name of CID 67849083 (CID 67849083) is not available.
What is the SMILES notation for CID 67849083?
The canonical SMILES for CID 67849083 is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO.[Na].
What is the InChIKey of CID 67849083?
The InChIKey is LWKYMMMLRKNQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S.Na/c1-23(2,3)16-9-11-17(12-10-16)33(28,29)26-21-20(22(25-15-24-21)31-14-13-27)32-19-8-6-5-7-18(19)30-4;/h5-12,15,27H,13-14H2,1-4H3,(H,24,25,26);.
What are the key properties of CID 67849083?
CID 67849083 has a molecular weight of 496.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67849083 is sourced from PubChem (CID 67849083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).