N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide

C19H19F4N3O3S — CID 137386014

IUPACN-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
SMILESCCCN1C(=O)NCc2cc(NS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc21
InChIInChI=1S/C19H19F4N3O3S/c1-3-6-26-14-5-4-12(7-11(14)8-24-19(26)27)25-30(28,29)9-13-17(22)15(20)10(2)16(21)18(13)23/h4-5,7,25H,3,6,8-9H2,1-2H3,(H,24,27)
InChIKeyLMCWLGPDVPGKND-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.93
Rot. Bonds6

About N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide

N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide (PubChem CID 137386014) has the molecular formula C19H19F4N3O3S and a molecular weight of 445.44 g/mol. Its IUPAC name is N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
PubChem CID137386014
Molecular FormulaC19H19F4N3O3S
Molecular Weight445.44 g/mol
Exact Mass445.11
IUPAC NameN-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
SMILESCCCN1C(=O)NCc2cc(NS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc21
InChIInChI=1S/C19H19F4N3O3S/c1-3-6-26-14-5-4-12(7-11(14)8-24-19(26)27)25-30(28,29)9-13-17(22)15(20)10(2)16(21)18(13)23/h4-5,7,25H,3,6,8-9H2,1-2H3,(H,24,27)
InChIKeyLMCWLGPDVPGKND-UHFFFAOYSA-N
XLogP3.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide?
The IUPAC name of N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide (CID 137386014) is N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide is CCCN1C(=O)NCc2cc(NS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc21.
What is the InChIKey of N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide?
The InChIKey is LMCWLGPDVPGKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O3S/c1-3-6-26-14-5-4-12(7-11(14)8-24-19(26)27)25-30(28,29)9-13-17(22)15(20)10(2)16(21)18(13)23/h4-5,7,25H,3,6,8-9H2,1-2H3,(H,24,27).
What are the key properties of N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide?
N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide has a molecular weight of 445.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 137386014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).