5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide

C12H16ClN3O3S — CID 62238235

IUPAC5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
SMILESNNc1ccc(Cl)cc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClN3O3S/c13-9-1-2-11(16-14)10(5-9)12(17)15-6-8-3-4-20(18,19)7-8/h1-2,5,8,16H,3-4,6-7,14H2,(H,15,17)
InChIKeyWEXLUYJEUPAEQU-UHFFFAOYSA-N
MW317.80 g/mol
LogP0.79
Rot. Bonds4

About 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide

5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide (PubChem CID 62238235) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
PubChem CID62238235
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
SMILESNNc1ccc(Cl)cc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClN3O3S/c13-9-1-2-11(16-14)10(5-9)12(17)15-6-8-3-4-20(18,19)7-8/h1-2,5,8,16H,3-4,6-7,14H2,(H,15,17)
InChIKeyWEXLUYJEUPAEQU-UHFFFAOYSA-N
XLogP0.79
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 50.79
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

4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
CID 62237430
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94006807
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 86878319
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide?
The IUPAC name of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide (CID 62238235) is 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide.
What is the SMILES notation for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide?
The canonical SMILES for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide is NNc1ccc(Cl)cc1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide?
The InChIKey is WEXLUYJEUPAEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c13-9-1-2-11(16-14)10(5-9)12(17)15-6-8-3-4-20(18,19)7-8/h1-2,5,8,16H,3-4,6-7,14H2,(H,15,17).
What are the key properties of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide?
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide has a molecular weight of 317.80 g/mol, XLogP of 0.79, 4 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-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide is sourced from PubChem (CID 62238235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).