N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide

C13H18N2O4S — CID 41387558

IUPACN'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
SMILESCC(C)CC(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S/c1-9(2)8-12(16)14-15-13(17)10-4-6-11(7-5-10)20(3,18)19/h4-7,9H,8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyXHPBYYXDYHMDNJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.90
Rot. Bonds4

About N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide

N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide (PubChem CID 41387558) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
PubChem CID41387558
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
SMILESCC(C)CC(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S/c1-9(2)8-12(16)14-15-13(17)10-4-6-11(7-5-10)20(3,18)19/h4-7,9H,8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyXHPBYYXDYHMDNJ-UHFFFAOYSA-N
XLogP0.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonylbenzohydrazide
CID 11042107
N-[3-methyl-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 55675733
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-methylsulfonylbenzohydrazide
CID 4792234
3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 67328334
4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 46653048
4-(methoxymethyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26957780
5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
CID 46657389
4-methylsulfonyl-N'-[2-(2-nitrophenoxy)acetyl]benzohydrazide
CID 26887625
4-chloro-N-[(2S)-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 34963656
4-methylsulfonyl-N'-phenylbenzohydrazide
CID 15453816

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide?
The IUPAC name of N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide (CID 41387558) is N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide.
What is the SMILES notation for N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide?
The canonical SMILES for N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide is CC(C)CC(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide?
The InChIKey is XHPBYYXDYHMDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(2)8-12(16)14-15-13(17)10-4-6-11(7-5-10)20(3,18)19/h4-7,9H,8H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide?
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide has a molecular weight of 298.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide is sourced from PubChem (CID 41387558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).