3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

C17H22F2N4O4S — CID 169187166

IUPAC3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n(N)c(=O)n3CC(CF)CCF)CC1
InChIInChI=1S/C17H22F2N4O4S/c1-17(5-6-17)21-28(26,27)12-2-3-14-13(8-12)15(24)23(20)16(25)22(14)10-11(9-19)4-7-18/h2-3,8,11,21H,4-7,9-10,20H2,1H3
InChIKeyYVPHYTBJZWRKCM-UHFFFAOYSA-N
MW416.45 g/mol
LogP0.65
Rot. Bonds8

About 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 169187166) has the molecular formula C17H22F2N4O4S and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID169187166
Molecular FormulaC17H22F2N4O4S
Molecular Weight416.45 g/mol
Exact Mass416.13
IUPAC Name3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n(N)c(=O)n3CC(CF)CCF)CC1
InChIInChI=1S/C17H22F2N4O4S/c1-17(5-6-17)21-28(26,27)12-2-3-14-13(8-12)15(24)23(20)16(25)22(14)10-11(9-19)4-7-18/h2-3,8,11,21H,4-7,9-10,20H2,1H3
InChIKeyYVPHYTBJZWRKCM-UHFFFAOYSA-N
XLogP0.65
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide with MolForge

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Related Compounds

3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
3-amino-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187257
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
1-benzyl-3-ethyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398750
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-(pyridin-2-ylmethyl)quinazoline-6-sulfonamide
CID 121398719
2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide
CID 169187303
3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187496
methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 169187123
1-methyl-N-(1-methylcyclopropyl)-3-[(3-methylimidazolidin-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183410

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (CID 169187166) is 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is CC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n(N)c(=O)n3CC(CF)CCF)CC1.
What is the InChIKey of 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is YVPHYTBJZWRKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O4S/c1-17(5-6-17)21-28(26,27)12-2-3-14-13(8-12)15(24)23(20)16(25)22(14)10-11(9-19)4-7-18/h2-3,8,11,21H,4-7,9-10,20H2,1H3.
What are the key properties of 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 416.45 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 169187166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).