[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate

C19H22N2O4S — CID 86658326

IUPAC[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate
SMILESCC(CCC(=O)NN=C(c1ccccc1)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C19H22N2O4S/c1-15(25-26(2,23)24)13-14-18(22)20-21-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,20,22)
InChIKeyMHKQKKXIHBZLAY-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.70
Rot. Bonds8

About [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate

[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate (PubChem CID 86658326) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate
PubChem CID86658326
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate
SMILESCC(CCC(=O)NN=C(c1ccccc1)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C19H22N2O4S/c1-15(25-26(2,23)24)13-14-18(22)20-21-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,20,22)
InChIKeyMHKQKKXIHBZLAY-UHFFFAOYSA-N
XLogP2.70
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-(2-benzhydrylidenehydrazinyl)-5-oxo-1-phenylmethoxypentan-2-yl] methanesulfonate
CID 87799611
4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid
CID 2063521
[(3S)-3-methylsulfonyloxybutyl] benzoate
CID 86674940
methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate
CID 60527308
(2R)-N-(benzhydrylideneamino)-2-chloropropanamide
CID 1488884
[(2R)-5-phenylpentan-2-yl] methanesulfonate
CID 22827842
N-(benzhydrylideneamino)-7-(difluoromethylidene)nonanamide
CID 86058370
N-[[phenyl(pyridin-4-yl)methylidene]amino]dodecanamide
CID 5002816
N-(benzhydrylideneamino)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 9095307
N-(benzhydrylideneamino)methanesulfonamide
CID 22613527
N-(benzhydrylideneamino)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1488902
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497

Frequently Asked Questions

What is the IUPAC name of [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate?
The IUPAC name of [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate (CID 86658326) is [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate.
What is the SMILES notation for [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate?
The canonical SMILES for [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate is CC(CCC(=O)NN=C(c1ccccc1)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate?
The InChIKey is MHKQKKXIHBZLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15(25-26(2,23)24)13-14-18(22)20-21-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,20,22).
What are the key properties of [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate?
[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate has a molecular weight of 374.46 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate is sourced from PubChem (CID 86658326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).