CID 53245349

C20H19Cl2NO5S — CID 53245349

IUPAC—
SMILESCOC(=O)[C@H](Cc1ccccc1)N1CC=CCOc2c(Cl)cc(Cl)cc2[S+]1(=O)[O-]
InChIInChI=1S/C20H19Cl2NO5S/c1-27-20(24)17(11-14-7-3-2-4-8-14)23-9-5-6-10-28-19-16(22)12-15(21)13-18(19)29(23,25)26/h2-8,12-13,17H,9-11H2,1H3/t17-/m0/s1
InChIKeyDLFJWWHFMHMITQ-KRWDZBQOSA-N
MW456.35 g/mol
LogP3.93
Rot. Bonds4

About CID 53245349

CID 53245349 (PubChem CID 53245349) has the molecular formula C20H19Cl2NO5S and a molecular weight of 456.35 g/mol.

Molecular Properties

Compound NameCID 53245349
PubChem CID53245349
Molecular FormulaC20H19Cl2NO5S
Molecular Weight456.35 g/mol
Exact Mass455.04
IUPAC Name—
SMILESCOC(=O)[C@H](Cc1ccccc1)N1CC=CCOc2c(Cl)cc(Cl)cc2[S+]1(=O)[O-]
InChIInChI=1S/C20H19Cl2NO5S/c1-27-20(24)17(11-14-7-3-2-4-8-14)23-9-5-6-10-28-19-16(22)12-15(21)13-18(19)29(23,25)26/h2-8,12-13,17H,9-11H2,1H3/t17-/m0/s1
InChIKeyDLFJWWHFMHMITQ-KRWDZBQOSA-N
XLogP3.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 53245349?
The IUPAC name of CID 53245349 (CID 53245349) is not available.
What is the SMILES notation for CID 53245349?
The canonical SMILES for CID 53245349 is COC(=O)[C@H](Cc1ccccc1)N1CC=CCOc2c(Cl)cc(Cl)cc2[S+]1(=O)[O-].
What is the InChIKey of CID 53245349?
The InChIKey is DLFJWWHFMHMITQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19Cl2NO5S/c1-27-20(24)17(11-14-7-3-2-4-8-14)23-9-5-6-10-28-19-16(22)12-15(21)13-18(19)29(23,25)26/h2-8,12-13,17H,9-11H2,1H3/t17-/m0/s1.
What are the key properties of CID 53245349?
CID 53245349 has a molecular weight of 456.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53245349 is sourced from PubChem (CID 53245349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).