N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide

C23H23N3O6S — CID 118513559

IUPACN-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1cnc2cc(C#Cc3ccc(CO)cc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H23N3O6S/c1-23(22(29)25-30,33(2,31)32)11-12-26-15-24-20-13-17(9-10-19(20)21(26)28)6-3-16-4-7-18(14-27)8-5-16/h4-5,7-10,13,15,27,30H,11-12,14H2,1-2H3,(H,25,29)
InChIKeyAJDOPEWGEAITNT-UHFFFAOYSA-N
MW469.52 g/mol
LogP0.99
Rot. Bonds6

About N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118513559) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID118513559
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC NameN-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1cnc2cc(C#Cc3ccc(CO)cc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H23N3O6S/c1-23(22(29)25-30,33(2,31)32)11-12-26-15-24-20-13-17(9-10-19(20)21(26)28)6-3-16-4-7-18(14-27)8-5-16/h4-5,7-10,13,15,27,30H,11-12,14H2,1-2H3,(H,25,29)
InChIKeyAJDOPEWGEAITNT-UHFFFAOYSA-N
XLogP0.99
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174909
N-hydroxy-2-methyl-2-methylsulfonyl-4-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]butanamide
CID 118513641
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137
(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158927434
(2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 126689402
N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 121350928
(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 160620475
7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
CID 148650979
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217891
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 159519288

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118513559) is N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCn1cnc2cc(C#Cc3ccc(CO)cc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is AJDOPEWGEAITNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-23(22(29)25-30,33(2,31)32)11-12-26-15-24-20-13-17(9-10-19(20)21(26)28)6-3-16-4-7-18(14-27)8-5-16/h4-5,7-10,13,15,27,30H,11-12,14H2,1-2H3,(H,25,29).
What are the key properties of N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide?
N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 469.52 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118513559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).