(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

C22H24FN3O4S — CID 160839446

IUPAC(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
SMILESCNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(C)cc3)cc(F)c2c1=O)S(C)(=O)=O
InChIInChI=1S/C22H24FN3O4S/c1-14-5-7-15(8-6-14)16-11-17(23)19-18(12-16)25-13-26(20(19)27)10-9-22(2,21(28)24-3)31(4,29)30/h5-8,11-13H,9-10H2,1-4H3,(H,24,28)/t22-/m1/s1
InChIKeySHVIKJRQQLGGCF-JOCHJYFZSA-N
MW445.52 g/mol
LogP2.45
Rot. Bonds6

About (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (PubChem CID 160839446) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
PubChem CID160839446
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
SMILESCNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(C)cc3)cc(F)c2c1=O)S(C)(=O)=O
InChIInChI=1S/C22H24FN3O4S/c1-14-5-7-15(8-6-14)16-11-17(23)19-18(12-16)25-13-26(20(19)27)10-9-22(2,21(28)24-3)31(4,29)30/h5-8,11-13H,9-10H2,1-4H3,(H,24,28)/t22-/m1/s1
InChIKeySHVIKJRQQLGGCF-JOCHJYFZSA-N
XLogP2.45
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide with MolForge

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Related Compounds

(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158480020
(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 157184889
(2R)-4-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 159519288
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158790807
(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 160620475
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137
4-[4-(3,4-difluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116024
(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 129217770
4-[4-(2-fluoro-4-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123963957

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (CID 160839446) is (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is CNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(C)cc3)cc(F)c2c1=O)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
The InChIKey is SHVIKJRQQLGGCF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-14-5-7-15(8-6-14)16-11-17(23)19-18(12-16)25-13-26(20(19)27)10-9-22(2,21(28)24-3)31(4,29)30/h5-8,11-13H,9-10H2,1-4H3,(H,24,28)/t22-/m1/s1.
What are the key properties of (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide has a molecular weight of 445.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 160839446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).