CID 134788607

C21H21F3N2O4S — CID 134788607

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)c1
InChIInChI=1S/C21H21F3N2O4S/c1-29-17-7-3-8-18(12-17)31(27,28)26-10-4-9-20(14-26)13-19(25-30-20)15-5-2-6-16(11-15)21(22,23)24/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3
InChIKeyXRNIWEAZOVWJJT-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.28
Rot. Bonds4

About CID 134788607

CID 134788607 (PubChem CID 134788607) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol.

Molecular Properties

Compound NameCID 134788607
PubChem CID134788607
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)c1
InChIInChI=1S/C21H21F3N2O4S/c1-29-17-7-3-8-18(12-17)31(27,28)26-10-4-9-20(14-26)13-19(25-30-20)15-5-2-6-16(11-15)21(22,23)24/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3
InChIKeyXRNIWEAZOVWJJT-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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Related Compounds

CID 134793763
CID 134793763
CID 134791547
CID 134791547
CID 134787822
CID 134787822
CID 134791251
CID 134791251
CID 134791671
CID 134791671
CID 134795667
CID 134795667
CID 134789858
CID 134789858
CID 134790160
CID 134790160
CID 134790435
CID 134790435
CID 134790874
CID 134790874
CID 134791227
CID 134791227
3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile
CID 25168774

Frequently Asked Questions

What is the IUPAC name of CID 134788607?
The IUPAC name of CID 134788607 (CID 134788607) is not available.
What is the SMILES notation for CID 134788607?
The canonical SMILES for CID 134788607 is COc1cccc([S+](=O)([O-])N2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)c1.
What is the InChIKey of CID 134788607?
The InChIKey is XRNIWEAZOVWJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-29-17-7-3-8-18(12-17)31(27,28)26-10-4-9-20(14-26)13-19(25-30-20)15-5-2-6-16(11-15)21(22,23)24/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3.
What are the key properties of CID 134788607?
CID 134788607 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 134788607 is sourced from PubChem (CID 134788607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).