N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide

C21H24N2O6S — CID 118659589

IUPACN-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide
SMILESCC(C)(C(NC(=O)c1ccc(C#CC#CC2CC(O)C2)cc1)C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H24N2O6S/c1-21(2,30(3,28)29)18(20(26)23-27)22-19(25)16-10-8-14(9-11-16)6-4-5-7-15-12-17(24)13-15/h8-11,15,17-18,24,27H,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyMRLGSSWYMYHYBD-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.24
Rot. Bonds5

About N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide

N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide (PubChem CID 118659589) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide
PubChem CID118659589
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide
SMILESCC(C)(C(NC(=O)c1ccc(C#CC#CC2CC(O)C2)cc1)C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H24N2O6S/c1-21(2,30(3,28)29)18(20(26)23-27)22-19(25)16-10-8-14(9-11-16)6-4-5-7-15-12-17(24)13-15/h8-11,15,17-18,24,27H,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyMRLGSSWYMYHYBD-UHFFFAOYSA-N
XLogP0.24
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.24
H-Bond Donors ≤ 54
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)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296740
4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86297732
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
CID 86297527
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887
N-hydroxy-2-[[4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 118659559
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
CID 59417011
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
CID 59417208
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
4-(4-cyclopropylbuta-1,3-diynyl)-N-[(2S,3R)-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 171510109

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide?
The IUPAC name of N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide (CID 118659589) is N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide is CC(C)(C(NC(=O)c1ccc(C#CC#CC2CC(O)C2)cc1)C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide?
The InChIKey is MRLGSSWYMYHYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-21(2,30(3,28)29)18(20(26)23-27)22-19(25)16-10-8-14(9-11-16)6-4-5-7-15-12-17(24)13-15/h8-11,15,17-18,24,27H,12-13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide?
N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide has a molecular weight of 432.50 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 118659589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).