N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

C25H27F2N3O3S — CID 167343076

IUPACN-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)C(Cc1cccc(-c3ccccc3F)c1F)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H27F2N3O3S/c1-15(2)30-14-28-22-12-11-21(29-34(3,32)33)19(23(22)25(30)31)13-16-7-6-9-18(24(16)27)17-8-4-5-10-20(17)26/h4-10,14-15,19,21,29H,11-13H2,1-3H3
InChIKeyFRKNGPIRCWBCSD-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.96
Rot. Bonds6

About N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (PubChem CID 167343076) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
PubChem CID167343076
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC NameN-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCC(C)n1cnc2c(c1=O)C(Cc1cccc(-c3ccccc3F)c1F)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H27F2N3O3S/c1-15(2)30-14-28-22-12-11-21(29-34(3,32)33)19(23(22)25(30)31)13-16-7-6-9-18(24(16)27)17-8-4-5-10-20(17)26/h4-10,14-15,19,21,29H,11-13H2,1-3H3
InChIKeyFRKNGPIRCWBCSD-UHFFFAOYSA-N
XLogP3.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-fluoro-N-[(5R,6S)-5-[(2-fluoro-3-phenylphenyl)methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
CID 151937859
N-[4-oxo-5-[(2-phenoxyphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167343012
N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 167342971
N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 162345983
1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
CID 162346096
N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798626
N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 162346046
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167342977
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 154617426
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
methyl 2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460984

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (CID 167343076) is N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is CC(C)n1cnc2c(c1=O)C(Cc1cccc(-c3ccccc3F)c1F)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is FRKNGPIRCWBCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-15(2)30-14-28-22-12-11-21(29-34(3,32)33)19(23(22)25(30)31)13-16-7-6-9-18(24(16)27)17-8-4-5-10-20(17)26/h4-10,14-15,19,21,29H,11-13H2,1-3H3.
What are the key properties of N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 487.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 167343076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).