(NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C21H27F2N3O3S — CID 170753723

IUPAC(NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12
InChIInChI=1S/C21H27F2N3O3S/c1-12-10-15(13(2)25-30(28)21(3,4)5)17-16(11-12)19(27)26(20(22)23)18(24-17)14-6-8-29-9-7-14/h10-11,14,20H,6-9H2,1-5H3/b25-13-/t30-/m1/s1
InChIKeyJZAIMAPSLRTIKX-KQICZCIWSA-N
MW439.53 g/mol
LogP4.27
Rot. Bonds4

About (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170753723) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID170753723
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name(NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12
InChIInChI=1S/C21H27F2N3O3S/c1-12-10-15(13(2)25-30(28)21(3,4)5)17-16(11-12)19(27)26(20(22)23)18(24-17)14-6-8-29-9-7-14/h10-11,14,20H,6-9H2,1-5H3/b25-13-/t30-/m1/s1
InChIKeyJZAIMAPSLRTIKX-KQICZCIWSA-N
XLogP4.27
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 170753723) is (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12.
What is the InChIKey of (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is JZAIMAPSLRTIKX-KQICZCIWSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-12-10-15(13(2)25-30(28)21(3,4)5)17-16(11-12)19(27)26(20(22)23)18(24-17)14-6-8-29-9-7-14/h10-11,14,20H,6-9H2,1-5H3/b25-13-/t30-/m1/s1.
What are the key properties of (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 439.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).