N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide

C22H30F3NO3S — CID 67979413

IUPACN-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCOC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1C2=NS(=O)C(C)(C)C
InChIInChI=1S/C22H30F3NO3S/c1-20(2,3)30(27)26-19-18-13-17(29-12-11-22(23,24)25)6-5-15(18)14-21(19)9-7-16(28-4)8-10-21/h5-6,13,16H,7-12,14H2,1-4H3
InChIKeyIWODKHDNGQAKSC-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.40
Rot. Bonds5

About N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide

N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 67979413) has the molecular formula C22H30F3NO3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID67979413
Molecular FormulaC22H30F3NO3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC NameN-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCOC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1C2=NS(=O)C(C)(C)C
InChIInChI=1S/C22H30F3NO3S/c1-20(2,3)30(27)26-19-18-13-17(29-12-11-22(23,24)25)6-5-15(18)14-21(19)9-7-16(28-4)8-10-21/h5-6,13,16H,7-12,14H2,1-4H3
InChIKeyIWODKHDNGQAKSC-UHFFFAOYSA-N
XLogP5.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (CID 67979413) is N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide is COC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1C2=NS(=O)C(C)(C)C.
What is the InChIKey of N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IWODKHDNGQAKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO3S/c1-20(2,3)30(27)26-19-18-13-17(29-12-11-22(23,24)25)6-5-15(18)14-21(19)9-7-16(28-4)8-10-21/h5-6,13,16H,7-12,14H2,1-4H3.
What are the key properties of N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 445.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4'-methoxy-6-(3,3,3-trifluoropropoxy)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67979413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).