CID 134794097

C17H14F3N3O4S — CID 134794097

IUPAC—
SMILESO=C1Nc2cnccc2C2(CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)C2)O1
InChIInChI=1S/C17H14F3N3O4S/c18-17(19,20)11-2-1-3-12(8-11)28(25,26)23-7-5-16(10-23)13-4-6-21-9-14(13)22-15(24)27-16/h1-4,6,8-9H,5,7,10H2,(H-,22,24,25,26)
InChIKeyNAQPKTHASPWXLV-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.17
Rot. Bonds2

About CID 134794097

CID 134794097 (PubChem CID 134794097) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol.

Molecular Properties

Compound NameCID 134794097
PubChem CID134794097
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name—
SMILESO=C1Nc2cnccc2C2(CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)C2)O1
InChIInChI=1S/C17H14F3N3O4S/c18-17(19,20)11-2-1-3-12(8-11)28(25,26)23-7-5-16(10-23)13-4-6-21-9-14(13)22-15(24)27-16/h1-4,6,8-9H,5,7,10H2,(H-,22,24,25,26)
InChIKeyNAQPKTHASPWXLV-UHFFFAOYSA-N
XLogP3.17
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

1'-[3-(trifluoromethyl)phenyl]sulfonylspiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 134796513
CID 134791125
CID 134791125
1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;hydrochloride
CID 16759153
CID 134787462
CID 134787462
CID 134810649
CID 134810649
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one
CID 70289100
CID 134796361
CID 134796361
CID 134798005
CID 134798005
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 59763424
ethane;1'-methylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 176678113
1'-[(3-methoxyphenyl)methyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 155902039
CID 134796825
CID 134796825

Frequently Asked Questions

What is the IUPAC name of CID 134794097?
The IUPAC name of CID 134794097 (CID 134794097) is not available.
What is the SMILES notation for CID 134794097?
The canonical SMILES for CID 134794097 is O=C1Nc2cnccc2C2(CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)C2)O1.
What is the InChIKey of CID 134794097?
The InChIKey is NAQPKTHASPWXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c18-17(19,20)11-2-1-3-12(8-11)28(25,26)23-7-5-16(10-23)13-4-6-21-9-14(13)22-15(24)27-16/h1-4,6,8-9H,5,7,10H2,(H-,22,24,25,26).
What are the key properties of CID 134794097?
CID 134794097 has a molecular weight of 413.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794097 is sourced from PubChem (CID 134794097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).