CID 89119192

C20H25BClFN2O3S — CID 89119192

IUPAC—
SMILES[B]c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C20H25BClFN2O3S/c1-20(2,11-14-7-8-18(22)19(23)9-14)24-12-16(26)13-25(3)29(27,28)17-6-4-5-15(21)10-17/h4-10,16,24,26H,11-13H2,1-3H3
InChIKeyYDKGBJDKIAEBAK-UHFFFAOYSA-N
MW438.76 g/mol
LogP1.87
Rot. Bonds9

About CID 89119192

CID 89119192 (PubChem CID 89119192) has the molecular formula C20H25BClFN2O3S and a molecular weight of 438.76 g/mol.

Molecular Properties

Compound NameCID 89119192
PubChem CID89119192
Molecular FormulaC20H25BClFN2O3S
Molecular Weight438.76 g/mol
Exact Mass438.14
IUPAC Name—
SMILES[B]c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C20H25BClFN2O3S/c1-20(2,11-14-7-8-18(22)19(23)9-14)24-12-16(26)13-25(3)29(27,28)17-6-4-5-15(21)10-17/h4-10,16,24,26H,11-13H2,1-3H3
InChIKeyYDKGBJDKIAEBAK-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.76
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89119192?
The IUPAC name of CID 89119192 (CID 89119192) is not available.
What is the SMILES notation for CID 89119192?
The canonical SMILES for CID 89119192 is [B]c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of CID 89119192?
The InChIKey is YDKGBJDKIAEBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BClFN2O3S/c1-20(2,11-14-7-8-18(22)19(23)9-14)24-12-16(26)13-25(3)29(27,28)17-6-4-5-15(21)10-17/h4-10,16,24,26H,11-13H2,1-3H3.
What are the key properties of CID 89119192?
CID 89119192 has a molecular weight of 438.76 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89119192 is sourced from PubChem (CID 89119192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).