(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

C22H23F2N3O4S — CID 159519288

IUPAC(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
SMILESCNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(C(F)F)cc3)ccc2c1=O)S(C)(=O)=O
InChIInChI=1S/C22H23F2N3O4S/c1-22(21(29)25-2,32(3,30)31)10-11-27-13-26-18-12-16(8-9-17(18)20(27)28)14-4-6-15(7-5-14)19(23)24/h4-9,12-13,19H,10-11H2,1-3H3,(H,25,29)/t22-/m1/s1
InChIKeyMBPIPNVNVNHEAZ-JOCHJYFZSA-N
MW463.51 g/mol
LogP2.94
Rot. Bonds7

About (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (PubChem CID 159519288) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
PubChem CID159519288
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
SMILESCNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(C(F)F)cc3)ccc2c1=O)S(C)(=O)=O
InChIInChI=1S/C22H23F2N3O4S/c1-22(21(29)25-2,32(3,30)31)10-11-27-13-26-18-12-16(8-9-17(18)20(27)28)14-4-6-15(7-5-14)19(23)24/h4-9,12-13,19H,10-11H2,1-3H3,(H,25,29)/t22-/m1/s1
InChIKeyMBPIPNVNVNHEAZ-JOCHJYFZSA-N
XLogP2.94
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
(2R)-4-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 160839446
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylsulfonylbutanamide
CID 155129166
(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158790807
N-hydroxy-2-methyl-2-methylsulfonyl-4-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]butanamide
CID 118513641
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
CID 148650979
(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 160620475
3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
CID 160862881
(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158480020
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (CID 159519288) is (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is CNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(C(F)F)cc3)ccc2c1=O)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
The InChIKey is MBPIPNVNVNHEAZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-22(21(29)25-2,32(3,30)31)10-11-27-13-26-18-12-16(8-9-17(18)20(27)28)14-4-6-15(7-5-14)19(23)24/h4-9,12-13,19H,10-11H2,1-3H3,(H,25,29)/t22-/m1/s1.
What are the key properties of (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide has a molecular weight of 463.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 159519288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).