N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide

C16H19F2N3O5S — CID 169032152

IUPACN-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCCn1c(=O)c2cc(S(=O)(=O)NC3(C(F)F)COC3)ccc2n(CC)c1=O
InChIInChI=1S/C16H19F2N3O5S/c1-3-20-12-6-5-10(7-11(12)13(22)21(4-2)15(20)23)27(24,25)19-16(14(17)18)8-26-9-16/h5-7,14,19H,3-4,8-9H2,1-2H3
InChIKeyIKFIHUMLWJZDJZ-UHFFFAOYSA-N
MW403.41 g/mol
LogP0.52
Rot. Bonds6

About N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide

N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 169032152) has the molecular formula C16H19F2N3O5S and a molecular weight of 403.41 g/mol. Its IUPAC name is N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID169032152
Molecular FormulaC16H19F2N3O5S
Molecular Weight403.41 g/mol
Exact Mass403.10
IUPAC NameN-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCCn1c(=O)c2cc(S(=O)(=O)NC3(C(F)F)COC3)ccc2n(CC)c1=O
InChIInChI=1S/C16H19F2N3O5S/c1-3-20-12-6-5-10(7-11(12)13(22)21(4-2)15(20)23)27(24,25)19-16(14(17)18)8-26-9-16/h5-7,14,19H,3-4,8-9H2,1-2H3
InChIKeyIKFIHUMLWJZDJZ-UHFFFAOYSA-N
XLogP0.52
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032063
N-(2,3-dimethyloxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032025
N,1,3-triethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 4093912
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
1-benzyl-3-ethyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398750
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
N-[1-(fluoromethyl)cyclopropyl]-3-(2-hydrazinylethyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 134183136
3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187166
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169032019
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide (CID 169032152) is N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide is CCn1c(=O)c2cc(S(=O)(=O)NC3(C(F)F)COC3)ccc2n(CC)c1=O.
What is the InChIKey of N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is IKFIHUMLWJZDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O5S/c1-3-20-12-6-5-10(7-11(12)13(22)21(4-2)15(20)23)27(24,25)19-16(14(17)18)8-26-9-16/h5-7,14,19H,3-4,8-9H2,1-2H3.
What are the key properties of N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 403.41 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 169032152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).