CID 134787822

C21H21F3N2O4S — CID 134787822

IUPAC—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)C2)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-29-17-8-6-15(7-9-17)19-13-20(30-25-19)10-3-11-26(14-20)31(27,28)18-5-2-4-16(12-18)21(22,23)24/h2,4-9,12H,3,10-11,13-14H2,1H3
InChIKeyUCSJUBVPNJVSLO-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.28
Rot. Bonds4

About CID 134787822

CID 134787822 (PubChem CID 134787822) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol.

Molecular Properties

Compound NameCID 134787822
PubChem CID134787822
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name—
SMILESCOc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)C2)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-29-17-8-6-15(7-9-17)19-13-20(30-25-19)10-3-11-26(14-20)31(27,28)18-5-2-4-16(12-18)21(22,23)24/h2,4-9,12H,3,10-11,13-14H2,1H3
InChIKeyUCSJUBVPNJVSLO-UHFFFAOYSA-N
XLogP4.28
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134787822?
The IUPAC name of CID 134787822 (CID 134787822) is not available.
What is the SMILES notation for CID 134787822?
The canonical SMILES for CID 134787822 is COc1ccc(C2=NOC3(CCCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)C2)cc1.
What is the InChIKey of CID 134787822?
The InChIKey is UCSJUBVPNJVSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-29-17-8-6-15(7-9-17)19-13-20(30-25-19)10-3-11-26(14-20)31(27,28)18-5-2-4-16(12-18)21(22,23)24/h2,4-9,12H,3,10-11,13-14H2,1H3.
What are the key properties of CID 134787822?
CID 134787822 has a molecular weight of 454.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787822 is sourced from PubChem (CID 134787822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).