CID 134808763

C22H19ClFN3O3S — CID 134808763

IUPAC—
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1
InChIInChI=1S/C22H19ClFN3O3S/c23-17-3-1-4-19(12-17)26-22(28)16-11-21(15-6-8-18(24)9-7-15)27(14-16)31(29,30)20-5-2-10-25-13-20/h1-10,12-13,16,21H,11,14H2,(H-,26,28,29,30)/t16-,21+/m1/s1
InChIKeyKJTQVYBOKCDGKZ-IERDGZPVSA-N
MW459.93 g/mol
LogP4.48
Rot. Bonds5

About CID 134808763

CID 134808763 (PubChem CID 134808763) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol.

Molecular Properties

Compound NameCID 134808763
PubChem CID134808763
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name—
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1
InChIInChI=1S/C22H19ClFN3O3S/c23-17-3-1-4-19(12-17)26-22(28)16-11-21(15-6-8-18(24)9-7-15)27(14-16)31(29,30)20-5-2-10-25-13-20/h1-10,12-13,16,21H,11,14H2,(H-,26,28,29,30)/t16-,21+/m1/s1
InChIKeyKJTQVYBOKCDGKZ-IERDGZPVSA-N
XLogP4.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134808763?
The IUPAC name of CID 134808763 (CID 134808763) is not available.
What is the SMILES notation for CID 134808763?
The canonical SMILES for CID 134808763 is O=C(Nc1cccc(Cl)c1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1.
What is the InChIKey of CID 134808763?
The InChIKey is KJTQVYBOKCDGKZ-IERDGZPVSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c23-17-3-1-4-19(12-17)26-22(28)16-11-21(15-6-8-18(24)9-7-15)27(14-16)31(29,30)20-5-2-10-25-13-20/h1-10,12-13,16,21H,11,14H2,(H-,26,28,29,30)/t16-,21+/m1/s1.
What are the key properties of CID 134808763?
CID 134808763 has a molecular weight of 459.93 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808763 is sourced from PubChem (CID 134808763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).