(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H22FN3O5S — CID 158480020

IUPAC(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCc1ccc(-c2cc(F)c3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1
InChIInChI=1S/C21H22FN3O5S/c1-13-4-6-14(7-5-13)15-10-16(22)18-17(11-15)23-12-25(19(18)26)9-8-21(2,20(27)24-28)31(3,29)30/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyHHKGQFYWZSJFTM-NRFANRHFSA-N
MW447.49 g/mol
LogP2.21
Rot. Bonds6

About (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 158480020) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID158480020
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCc1ccc(-c2cc(F)c3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1
InChIInChI=1S/C21H22FN3O5S/c1-13-4-6-14(7-5-13)15-10-16(22)18-17(11-15)23-12-25(19(18)26)9-8-21(2,20(27)24-28)31(3,29)30/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyHHKGQFYWZSJFTM-NRFANRHFSA-N
XLogP2.21
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 160839446
(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 157184889
(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
(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 160620475
4-[4-(3,4-difluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116024
4-[4-(2-fluoro-4-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123963957
4-[4-(4-bromo-3-fluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116031
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137
N-hydroxy-2-methyl-2-methylsulfonyl-4-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]butanamide
CID 118513641
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 159519288
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2,3,6-trifluorophenyl)-1-pyridinyl]butanamide
CID 140597348

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 158480020) is (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is Cc1ccc(-c2cc(F)c3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1.
What is the InChIKey of (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is HHKGQFYWZSJFTM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-13-4-6-14(7-5-13)15-10-16(22)18-17(11-15)23-12-25(19(18)26)9-8-21(2,20(27)24-28)31(3,29)30/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 447.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 158480020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).