CID 134803931

C22H27F3N2O2S2 — CID 134803931

IUPAC—
SMILESCSc1ccc(-c2cccc(CN3CCC(N[S+](=O)([O-])CCC(F)(F)F)CC3)c2)cc1
InChIInChI=1S/C22H27F3N2O2S2/c1-30-21-7-5-18(6-8-21)19-4-2-3-17(15-19)16-27-12-9-20(10-13-27)26-31(28,29)14-11-22(23,24)25/h2-8,15,20H,9-14,16H2,1H3,(H-,26,28,29)
InChIKeyDDTVKNUZMNUZKE-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.13
Rot. Bonds8

About CID 134803931

CID 134803931 (PubChem CID 134803931) has the molecular formula C22H27F3N2O2S2 and a molecular weight of 472.60 g/mol.

Molecular Properties

Compound NameCID 134803931
PubChem CID134803931
Molecular FormulaC22H27F3N2O2S2
Molecular Weight472.60 g/mol
Exact Mass472.15
IUPAC Name—
SMILESCSc1ccc(-c2cccc(CN3CCC(N[S+](=O)([O-])CCC(F)(F)F)CC3)c2)cc1
InChIInChI=1S/C22H27F3N2O2S2/c1-30-21-7-5-18(6-8-21)19-4-2-3-17(15-19)16-27-12-9-20(10-13-27)26-31(28,29)14-11-22(23,24)25/h2-8,15,20H,9-14,16H2,1H3,(H-,26,28,29)
InChIKeyDDTVKNUZMNUZKE-UHFFFAOYSA-N
XLogP5.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 134803931?
The IUPAC name of CID 134803931 (CID 134803931) is not available.
What is the SMILES notation for CID 134803931?
The canonical SMILES for CID 134803931 is CSc1ccc(-c2cccc(CN3CCC(N[S+](=O)([O-])CCC(F)(F)F)CC3)c2)cc1.
What is the InChIKey of CID 134803931?
The InChIKey is DDTVKNUZMNUZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2S2/c1-30-21-7-5-18(6-8-21)19-4-2-3-17(15-19)16-27-12-9-20(10-13-27)26-31(28,29)14-11-22(23,24)25/h2-8,15,20H,9-14,16H2,1H3,(H-,26,28,29).
What are the key properties of CID 134803931?
CID 134803931 has a molecular weight of 472.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803931 is sourced from PubChem (CID 134803931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).