5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide

C12H16ClN3O3S — CID 62237430

IUPAC5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
SMILESNNc1ccc(Cl)cc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClN3O3S/c13-8-1-2-11(16-14)10(7-8)12(17)15-9-3-5-20(18,19)6-4-9/h1-2,7,9,16H,3-6,14H2,(H,15,17)
InChIKeyYMNRXJSORWEJHL-UHFFFAOYSA-N
MW317.80 g/mol
LogP0.93
Rot. Bonds3

About 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide

5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide (PubChem CID 62237430) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
PubChem CID62237430
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
SMILESNNc1ccc(Cl)cc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClN3O3S/c13-8-1-2-11(16-14)10(7-8)12(17)15-9-3-5-20(18,19)6-4-9/h1-2,7,9,16H,3-6,14H2,(H,15,17)
InChIKeyYMNRXJSORWEJHL-UHFFFAOYSA-N
XLogP0.93
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-cyclohexyl-2-hydrazinylbenzamide
CID 62237687
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
CID 55042392
5-chloro-2-hydrazinyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 62249311
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
5-chloro-N-cyclopropyl-2-(methylamino)benzamide
CID 62171127
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
5-chloro-N-(2,3-dimethylcyclopentyl)-2-hydrazinylbenzamide
CID 64920702

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide?
The IUPAC name of 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide (CID 62237430) is 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide is NNc1ccc(Cl)cc1C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide?
The InChIKey is YMNRXJSORWEJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c13-8-1-2-11(16-14)10(7-8)12(17)15-9-3-5-20(18,19)6-4-9/h1-2,7,9,16H,3-6,14H2,(H,15,17).
What are the key properties of 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide?
5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide has a molecular weight of 317.80 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide is sourced from PubChem (CID 62237430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).