N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

C21H23FN4O5S — CID 169187219

IUPACN-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESO=C(Nn1c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc2n(CC2CC2)c1=O)C12CC1C2
InChIInChI=1S/C21H23FN4O5S/c22-11-20(5-6-20)24-32(30,31)14-3-4-16-15(7-14)17(27)26(19(29)25(16)10-12-1-2-12)23-18(28)21-8-13(21)9-21/h3-4,7,12-13,24H,1-2,5-6,8-11H2,(H,23,28)
InChIKeyLTLFGQUUAQOSQM-UHFFFAOYSA-N
MW462.50 g/mol
LogP0.83
Rot. Bonds8

About N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (PubChem CID 169187219) has the molecular formula C21H23FN4O5S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
PubChem CID169187219
Molecular FormulaC21H23FN4O5S
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC NameN-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESO=C(Nn1c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc2n(CC2CC2)c1=O)C12CC1C2
InChIInChI=1S/C21H23FN4O5S/c22-11-20(5-6-20)24-32(30,31)14-3-4-16-15(7-14)17(27)26(19(29)25(16)10-12-1-2-12)23-18(28)21-8-13(21)9-21/h3-4,7,12-13,24H,1-2,5-6,8-11H2,(H,23,28)
InChIKeyLTLFGQUUAQOSQM-UHFFFAOYSA-N
XLogP0.83
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 169187123
N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 169187361
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
CID 170218885
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
CID 169187479
N-[1-(fluoromethyl)cyclopropyl]-3-(2-hydrazinylethyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 134183136
2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide
CID 169187303
tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
CID 169187469
3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187496
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169187451
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 135215739
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 163424675

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The IUPAC name of N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (CID 169187219) is N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is O=C(Nn1c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc2n(CC2CC2)c1=O)C12CC1C2.
What is the InChIKey of N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The InChIKey is LTLFGQUUAQOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5S/c22-11-20(5-6-20)24-32(30,31)14-3-4-16-15(7-14)17(27)26(19(29)25(16)10-12-1-2-12)23-18(28)21-8-13(21)9-21/h3-4,7,12-13,24H,1-2,5-6,8-11H2,(H,23,28).
What are the key properties of N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is sourced from PubChem (CID 169187219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).