1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C19H30F3N5O4S — CID 140835682

IUPAC1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(CF)CC4)CCC3N(CC(F)F)C2=O)CN1
InChIInChI=1S/C19H30F3N5O4S/c1-25-8-12(7-23-25)9-27-17(28)14-6-13(32(30,31)24-19(11-20)4-5-19)2-3-15(14)26(18(27)29)10-16(21)22/h12-16,23-24H,2-11H2,1H3
InChIKeyMTHOIXDGGTWWJU-UHFFFAOYSA-N
MW481.54 g/mol
LogP0.54
Rot. Bonds8

About 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835682) has the molecular formula C19H30F3N5O4S and a molecular weight of 481.54 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140835682
Molecular FormulaC19H30F3N5O4S
Molecular Weight481.54 g/mol
Exact Mass481.20
IUPAC Name1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(CF)CC4)CCC3N(CC(F)F)C2=O)CN1
InChIInChI=1S/C19H30F3N5O4S/c1-25-8-12(7-23-25)9-27-17(28)14-6-13(32(30,31)24-19(11-20)4-5-19)2-3-15(14)26(18(27)29)10-16(21)22/h12-16,23-24H,2-11H2,1H3
InChIKeyMTHOIXDGGTWWJU-UHFFFAOYSA-N
XLogP0.54
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide with MolForge

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Related Compounds

1-(2-fluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835857
1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836011
1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835972
N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835937
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835848
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835933
N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835735
7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835940
3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835761
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835682) is 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(CF)CC4)CCC3N(CC(F)F)C2=O)CN1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is MTHOIXDGGTWWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O4S/c1-25-8-12(7-23-25)9-27-17(28)14-6-13(32(30,31)24-19(11-20)4-5-19)2-3-15(14)26(18(27)29)10-16(21)22/h12-16,23-24H,2-11H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 481.54 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).