CID 69490416

C28H26KN2O7S — CID 69490416

IUPAC—
SMILESCCOC(=O)NS(=O)(=O)c1ccc(C(=O)C=Cc2cc(-c3cc4ccccc4[nH]3)c(OC)cc2OC)cc1.[K]
InChIInChI=1S/C28H26N2O7S.K/c1-4-37-28(32)30-38(33,34)21-12-9-18(10-13-21)25(31)14-11-20-15-22(27(36-3)17-26(20)35-2)24-16-19-7-5-6-8-23(19)29-24;/h5-17,29H,4H2,1-3H3,(H,30,32);
InChIKeyLAXQIPCLIMDMGR-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.80
Rot. Bonds9

About CID 69490416

CID 69490416 (PubChem CID 69490416) has the molecular formula C28H26KN2O7S and a molecular weight of 573.69 g/mol.

Molecular Properties

Compound NameCID 69490416
PubChem CID69490416
Molecular FormulaC28H26KN2O7S
Molecular Weight573.69 g/mol
Exact Mass573.11
IUPAC Name—
SMILESCCOC(=O)NS(=O)(=O)c1ccc(C(=O)C=Cc2cc(-c3cc4ccccc4[nH]3)c(OC)cc2OC)cc1.[K]
InChIInChI=1S/C28H26N2O7S.K/c1-4-37-28(32)30-38(33,34)21-12-9-18(10-13-21)25(31)14-11-20-15-22(27(36-3)17-26(20)35-2)24-16-19-7-5-6-8-23(19)29-24;/h5-17,29H,4H2,1-3H3,(H,30,32);
InChIKeyLAXQIPCLIMDMGR-UHFFFAOYSA-N
XLogP4.80
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 69490416?
The IUPAC name of CID 69490416 (CID 69490416) is not available.
What is the SMILES notation for CID 69490416?
The canonical SMILES for CID 69490416 is CCOC(=O)NS(=O)(=O)c1ccc(C(=O)C=Cc2cc(-c3cc4ccccc4[nH]3)c(OC)cc2OC)cc1.[K].
What is the InChIKey of CID 69490416?
The InChIKey is LAXQIPCLIMDMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S.K/c1-4-37-28(32)30-38(33,34)21-12-9-18(10-13-21)25(31)14-11-20-15-22(27(36-3)17-26(20)35-2)24-16-19-7-5-6-8-23(19)29-24;/h5-17,29H,4H2,1-3H3,(H,30,32);.
What are the key properties of CID 69490416?
CID 69490416 has a molecular weight of 573.69 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69490416 is sourced from PubChem (CID 69490416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).