8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C14H22FN3O4S — CID 140835768

IUPAC8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CC(F)C2N(C)C1=O
InChIInChI=1S/C14H22FN3O4S/c1-14(4-5-14)16-23(21,22)8-6-9-11(10(15)7-8)17(2)13(20)18(3)12(9)19/h8-11,16H,4-7H2,1-3H3
InChIKeyLZQJTYNMCKETEM-UHFFFAOYSA-N
MW347.41 g/mol
LogP0.47
Rot. Bonds3

About 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835768) has the molecular formula C14H22FN3O4S and a molecular weight of 347.41 g/mol. Its IUPAC name is 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140835768
Molecular FormulaC14H22FN3O4S
Molecular Weight347.41 g/mol
Exact Mass347.13
IUPAC Name8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CC(F)C2N(C)C1=O
InChIInChI=1S/C14H22FN3O4S/c1-14(4-5-14)16-23(21,22)8-6-9-11(10(15)7-8)17(2)13(20)18(3)12(9)19/h8-11,16H,4-7H2,1-3H3
InChIKeyLZQJTYNMCKETEM-UHFFFAOYSA-N
XLogP0.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide with MolForge

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Related Compounds

1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835990
3-methyl-1-[(2-methylcyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835914
1-[(2-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884860
1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835978
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835579
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methylpyrazolidin-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836045
3-[(2,5-dimethylpyrazolidin-3-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835785
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835658
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylcyclopropyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884785
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884701
1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(thiolan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884756
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835528

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835768) is 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CC(F)C2N(C)C1=O.
What is the InChIKey of 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is LZQJTYNMCKETEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O4S/c1-14(4-5-14)16-23(21,22)8-6-9-11(10(15)7-8)17(2)13(20)18(3)12(9)19/h8-11,16H,4-7H2,1-3H3.
What are the key properties of 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 347.41 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).