N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

C20H23N3O5S — CID 55675733

IUPACN-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(2)17(21-18(24)14-7-5-4-6-8-14)20(26)23-22-19(25)15-9-11-16(12-10-15)29(3,27)28/h4-13,17H,1-3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyLLFFQNKWJFUCPI-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.31
Rot. Bonds6

About N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 55675733) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID55675733
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(2)17(21-18(24)14-7-5-4-6-8-14)20(26)23-22-19(25)15-9-11-16(12-10-15)29(3,27)28/h4-13,17H,1-3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyLLFFQNKWJFUCPI-UHFFFAOYSA-N
XLogP1.31
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
N'-[2-(2-fluorophenoxy)propanoyl]-4-methylsulfonylbenzohydrazide
CID 43003714
4-methylsulfonyl-N'-phenylbenzohydrazide
CID 15453816
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
N-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 9059206
N-[(2R)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9110395
N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55942890
4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 18275153
N'-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylsulfonylbenzohydrazide
CID 46453867
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]benzamide
CID 54311703

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 55675733) is N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is LLFFQNKWJFUCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13(2)17(21-18(24)14-7-5-4-6-8-14)20(26)23-22-19(25)15-9-11-16(12-10-15)29(3,27)28/h4-13,17H,1-3H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55675733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).