CID 24871061

C19H19ClN2O6S — CID 24871061

IUPAC—
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C/C1C=CC(CN[S+](=O)([O-])c2ccc(Cl)cc2)O1
InChIInChI=1S/C19H19ClN2O6S/c1-11-17(19(24)27-2)16(18(23)22-11)9-13-5-6-14(28-13)10-21-29(25,26)15-7-3-12(20)4-8-15/h3-9,13-14H,10H2,1-2H3,(H2-,21,22,23,24,25,26)/b16-9+
InChIKeyLJYQKRKKQOLHPJ-CXUHLZMHSA-N
MW438.89 g/mol
LogP1.66
Rot. Bonds6

About CID 24871061

CID 24871061 (PubChem CID 24871061) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol.

Molecular Properties

Compound NameCID 24871061
PubChem CID24871061
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name—
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C/C1C=CC(CN[S+](=O)([O-])c2ccc(Cl)cc2)O1
InChIInChI=1S/C19H19ClN2O6S/c1-11-17(19(24)27-2)16(18(23)22-11)9-13-5-6-14(28-13)10-21-29(25,26)15-7-3-12(20)4-8-15/h3-9,13-14H,10H2,1-2H3,(H2-,21,22,23,24,25,26)/b16-9+
InChIKeyLJYQKRKKQOLHPJ-CXUHLZMHSA-N
XLogP1.66
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 24871061?
The IUPAC name of CID 24871061 (CID 24871061) is not available.
What is the SMILES notation for CID 24871061?
The canonical SMILES for CID 24871061 is COC(=O)C1=C(C)NC(=O)/C1=C/C1C=CC(CN[S+](=O)([O-])c2ccc(Cl)cc2)O1.
What is the InChIKey of CID 24871061?
The InChIKey is LJYQKRKKQOLHPJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-11-17(19(24)27-2)16(18(23)22-11)9-13-5-6-14(28-13)10-21-29(25,26)15-7-3-12(20)4-8-15/h3-9,13-14H,10H2,1-2H3,(H2-,21,22,23,24,25,26)/b16-9+.
What are the key properties of CID 24871061?
CID 24871061 has a molecular weight of 438.89 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24871061 is sourced from PubChem (CID 24871061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).