1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide

C16H18N4O3S — CID 23546139

IUPAC1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide
SMILESO=C(NNc1ccccn1)C1CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H18N4O3S/c21-16(19-18-15-8-4-5-10-17-15)14-9-11-20(14)24(22,23)12-13-6-2-1-3-7-13/h1-8,10,14H,9,11-12H2,(H,17,18)(H,19,21)
InChIKeyXSHZVXRHASOTOX-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.13
Rot. Bonds6

About 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide

1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide (PubChem CID 23546139) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide.

Molecular Properties

Compound Name1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide
PubChem CID23546139
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide
SMILESO=C(NNc1ccccn1)C1CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H18N4O3S/c21-16(19-18-15-8-4-5-10-17-15)14-9-11-20(14)24(22,23)12-13-6-2-1-3-7-13/h1-8,10,14H,9,11-12H2,(H,17,18)(H,19,21)
InChIKeyXSHZVXRHASOTOX-UHFFFAOYSA-N
XLogP1.13
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylsulfonylazetidin-2-yl)-3-pyridin-2-ylpropan-1-one
CID 23546132
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
CID 160610027
1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55721872
(3R)-1-benzylsulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 1445005
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(2R)-N-pyridin-2-yl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799494
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110357734
methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
CID 60865617

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide?
The IUPAC name of 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide (CID 23546139) is 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide.
What is the SMILES notation for 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide?
The canonical SMILES for 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide is O=C(NNc1ccccn1)C1CCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide?
The InChIKey is XSHZVXRHASOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(19-18-15-8-4-5-10-17-15)14-9-11-20(14)24(22,23)12-13-6-2-1-3-7-13/h1-8,10,14H,9,11-12H2,(H,17,18)(H,19,21).
What are the key properties of 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide?
1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide has a molecular weight of 346.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide is sourced from PubChem (CID 23546139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).