N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

C24H25F2N3O3S — CID 167342977

IUPACN-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCc1nc2c(c(=O)n1C)[C@@H](Cc1cccc(-c3cc(F)cc(F)c3)c1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C24H25F2N3O3S/c1-14-27-22-8-7-21(28-33(3,31)32)20(23(22)24(30)29(14)2)10-15-5-4-6-16(9-15)17-11-18(25)13-19(26)12-17/h4-6,9,11-13,20-21,28H,7-8,10H2,1-3H3/t20-,21-/m0/s1
InChIKeyILRQUDNNPXUDOG-SFTDATJTSA-N
MW473.55 g/mol
LogP3.22
Rot. Bonds5

About N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide

N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide (PubChem CID 167342977) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
PubChem CID167342977
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
SMILESCc1nc2c(c(=O)n1C)[C@@H](Cc1cccc(-c3cc(F)cc(F)c3)c1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C24H25F2N3O3S/c1-14-27-22-8-7-21(28-33(3,31)32)20(23(22)24(30)29(14)2)10-15-5-4-6-16(9-15)17-11-18(25)13-19(26)12-17/h4-6,9,11-13,20-21,28H,7-8,10H2,1-3H3/t20-,21-/m0/s1
InChIKeyILRQUDNNPXUDOG-SFTDATJTSA-N
XLogP3.22
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
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-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
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-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798651
N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 167343018
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461767
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249
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
N-[4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167343075
N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 162346017

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The IUPAC name of 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) is N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is Cc1nc2c(c(=O)n1C)[C@@H](Cc1cccc(-c3cc(F)cc(F)c3)c1)[C@@H](NS(C)(=O)=O)CC2.
What is the InChIKey of N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
The InChIKey is ILRQUDNNPXUDOG-SFTDATJTSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-14-27-22-8-7-21(28-33(3,31)32)20(23(22)24(30)29(14)2)10-15-5-4-6-16(9-15)17-11-18(25)13-19(26)12-17/h4-6,9,11-13,20-21,28H,7-8,10H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide?
N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide has a molecular weight of 473.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 167342977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).