1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide

C22H24F2N4O5S — CID 170218885

IUPAC1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(S(=O)(=O)NC4(C(F)F)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C22H24F2N4O5S/c1-2-18(29)26-11-14(12-26)28-19(30)16-9-15(34(32,33)25-22(7-8-22)20(23)24)5-6-17(16)27(21(28)31)10-13-3-4-13/h2,5-6,9,13-14,20,25H,1,3-4,7-8,10-12H2
InChIKeyLLOJEUXTRKOLOX-UHFFFAOYSA-N
MW494.52 g/mol
LogP1.22
Rot. Bonds8

About 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide

1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide (PubChem CID 170218885) has the molecular formula C22H24F2N4O5S and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
PubChem CID170218885
Molecular FormulaC22H24F2N4O5S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Name1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(S(=O)(=O)NC4(C(F)F)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C22H24F2N4O5S/c1-2-18(29)26-11-14(12-26)28-19(30)16-9-15(34(32,33)25-22(7-8-22)20(23)24)5-6-17(16)27(21(28)31)10-13-3-4-13/h2,5-6,9,13-14,20,25H,1,3-4,7-8,10-12H2
InChIKeyLLOJEUXTRKOLOX-UHFFFAOYSA-N
XLogP1.22
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
CID 169187479
tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
CID 169187469
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione
CID 169187503
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169187451
N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 169187219
3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187496
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione
CID 169187377
methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 169187123
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032152
3-[1-(2,2-dichloroacetyl)azetidin-3-yl]-6-[(1-hydroxycyclopropyl)amino]sulfanyl-1-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-dione
CID 169187375
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione
CID 170215287

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide?
The IUPAC name of 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide (CID 170218885) is 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide?
The canonical SMILES for 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide is C=CC(=O)N1CC(n2c(=O)c3cc(S(=O)(=O)NC4(C(F)F)CC4)ccc3n(CC3CC3)c2=O)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide?
The InChIKey is LLOJEUXTRKOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5S/c1-2-18(29)26-11-14(12-26)28-19(30)16-9-15(34(32,33)25-22(7-8-22)20(23)24)5-6-17(16)27(21(28)31)10-13-3-4-13/h2,5-6,9,13-14,20,25H,1,3-4,7-8,10-12H2.
What are the key properties of 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide?
1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide has a molecular weight of 494.52 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide is sourced from PubChem (CID 170218885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).