N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane

C23H25N3O6S — CID 158980278

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane
SMILESC.C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2cccc(NS(C)(=O)=O)c2)cc1)C(=O)NO
InChIInChI=1S/C22H21N3O6S.CH4/c1-15(26)20(22(28)24-29)23-21(27)18-12-10-16(11-13-18)6-3-4-7-17-8-5-9-19(14-17)25-32(2,30)31;/h5,8-15,20,25-26,29H,1-2H3,(H,23,27)(H,24,28);1H4/t15-,20+;/m1./s1
InChIKeyJOXGJTANJYQXDT-SWFRRQLPSA-N
MW471.54 g/mol
LogP1.08
Rot. Bonds6

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane (PubChem CID 158980278) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane
PubChem CID158980278
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane
SMILESC.C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2cccc(NS(C)(=O)=O)c2)cc1)C(=O)NO
InChIInChI=1S/C22H21N3O6S.CH4/c1-15(26)20(22(28)24-29)23-21(27)18-12-10-16(11-13-18)6-3-4-7-17-8-5-9-19(14-17)25-32(2,30)31;/h5,8-15,20,25-26,29H,1-2H3,(H,23,27)(H,24,28);1H4/t15-,20+;/m1./s1
InChIKeyJOXGJTANJYQXDT-SWFRRQLPSA-N
XLogP1.08
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
CID 59626777
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
CID 59697903
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(propylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 159022997
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697566
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
tert-butyl-[4-[4-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]phenyl]carbamic acid
CID 87111053
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697534

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane (CID 158980278) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane is C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2cccc(NS(C)(=O)=O)c2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane?
The InChIKey is JOXGJTANJYQXDT-SWFRRQLPSA-N. The full InChI is InChI=1S/C22H21N3O6S.CH4/c1-15(26)20(22(28)24-29)23-21(27)18-12-10-16(11-13-18)6-3-4-7-17-8-5-9-19(14-17)25-32(2,30)31;/h5,8-15,20,25-26,29H,1-2H3,(H,23,27)(H,24,28);1H4/t15-,20+;/m1./s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane has a molecular weight of 471.54 g/mol, XLogP of 1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane is sourced from PubChem (CID 158980278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).