CID 134808429

C21H22ClFN2O3S — CID 134808429

IUPAC—
SMILESO=C(NCc1cccc(Cl)c1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C21H22ClFN2O3S/c22-17-3-1-2-14(10-17)12-24-21(26)16-11-20(15-4-6-18(23)7-5-15)25(13-16)29(27,28)19-8-9-19/h1-7,10,16,19-20H,8-9,11-13H2,(H-,24,26,27,28)/t16-,20-/m1/s1
InChIKeySKAOLHSYXPQEHX-OXQOHEQNSA-N
MW436.94 g/mol
LogP3.87
Rot. Bonds6

About CID 134808429

CID 134808429 (PubChem CID 134808429) has the molecular formula C21H22ClFN2O3S and a molecular weight of 436.94 g/mol.

Molecular Properties

Compound NameCID 134808429
PubChem CID134808429
Molecular FormulaC21H22ClFN2O3S
Molecular Weight436.94 g/mol
Exact Mass436.10
IUPAC Name—
SMILESO=C(NCc1cccc(Cl)c1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C21H22ClFN2O3S/c22-17-3-1-2-14(10-17)12-24-21(26)16-11-20(15-4-6-18(23)7-5-15)25(13-16)29(27,28)19-8-9-19/h1-7,10,16,19-20H,8-9,11-13H2,(H-,24,26,27,28)/t16-,20-/m1/s1
InChIKeySKAOLHSYXPQEHX-OXQOHEQNSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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CID 134805044
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CID 134805048
CID 134805048
CID 134811164
CID 134811164
US9656955, Example 123
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US9656955, Example 126
CID 90406166
1-[(3-Chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45200065
2-[1-(4-Chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]acetamide
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CID 46214769

Frequently Asked Questions

What is the IUPAC name of CID 134808429?
The IUPAC name of CID 134808429 (CID 134808429) is not available.
What is the SMILES notation for CID 134808429?
The canonical SMILES for CID 134808429 is O=C(NCc1cccc(Cl)c1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1.
What is the InChIKey of CID 134808429?
The InChIKey is SKAOLHSYXPQEHX-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H22ClFN2O3S/c22-17-3-1-2-14(10-17)12-24-21(26)16-11-20(15-4-6-18(23)7-5-15)25(13-16)29(27,28)19-8-9-19/h1-7,10,16,19-20H,8-9,11-13H2,(H-,24,26,27,28)/t16-,20-/m1/s1.
What are the key properties of CID 134808429?
CID 134808429 has a molecular weight of 436.94 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808429 is sourced from PubChem (CID 134808429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).