CID 67625755

C13H11Cl2F2KN3O4S — CID 67625755

IUPAC—
SMILESO=C1C2CC(F)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.[K]
InChIInChI=1S/C13H11Cl2F2N3O4S.K/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)15)20-12(21)11-1-6(16)4-19(11)13(20)22;/h2-3,6,11,18H,1,4-5H2;
InChIKeyQEWPNIGQBHNLKO-UHFFFAOYSA-N
MW453.32 g/mol
LogP1.92
Rot. Bonds4

About CID 67625755

CID 67625755 (PubChem CID 67625755) has the molecular formula C13H11Cl2F2KN3O4S and a molecular weight of 453.32 g/mol.

Molecular Properties

Compound NameCID 67625755
PubChem CID67625755
Molecular FormulaC13H11Cl2F2KN3O4S
Molecular Weight453.32 g/mol
Exact Mass451.95
IUPAC Name—
SMILESO=C1C2CC(F)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.[K]
InChIInChI=1S/C13H11Cl2F2N3O4S.K/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)15)20-12(21)11-1-6(16)4-19(11)13(20)22;/h2-3,6,11,18H,1,4-5H2;
InChIKeyQEWPNIGQBHNLKO-UHFFFAOYSA-N
XLogP1.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67625755?
The IUPAC name of CID 67625755 (CID 67625755) is not available.
What is the SMILES notation for CID 67625755?
The canonical SMILES for CID 67625755 is O=C1C2CC(F)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.[K].
What is the InChIKey of CID 67625755?
The InChIKey is QEWPNIGQBHNLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F2N3O4S.K/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)15)20-12(21)11-1-6(16)4-19(11)13(20)22;/h2-3,6,11,18H,1,4-5H2;.
What are the key properties of CID 67625755?
CID 67625755 has a molecular weight of 453.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67625755 is sourced from PubChem (CID 67625755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).