2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide

C13H18N2O5S2 — CID 7223056

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O5S2/c1-10-2-4-12(5-3-10)22(19,20)15-14-13(16)8-11-6-7-21(17,18)9-11/h2-5,11,15H,6-9H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyZFZKYTQIFXVXQP-NSHDSACASA-N
MW346.43 g/mol
LogP0.13
Rot. Bonds5

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide

2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide (PubChem CID 7223056) has the molecular formula C13H18N2O5S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
PubChem CID7223056
Molecular FormulaC13H18N2O5S2
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O5S2/c1-10-2-4-12(5-3-10)22(19,20)15-14-13(16)8-11-6-7-21(17,18)9-11/h2-5,11,15H,6-9H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyZFZKYTQIFXVXQP-NSHDSACASA-N
XLogP0.13
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.13
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

N'-(3,4-dimethylphenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842017
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8842048
N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide
CID 42949070
N'-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842054
2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide
CID 55428858
N'-(2-chlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842103
N'-(2,3-dichlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842075
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9188283
1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
CID 5153632
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide
CID 95305897
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide (CID 7223056) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
The InChIKey is ZFZKYTQIFXVXQP-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O5S2/c1-10-2-4-12(5-3-10)22(19,20)15-14-13(16)8-11-6-7-21(17,18)9-11/h2-5,11,15H,6-9H2,1H3,(H,14,16)/t11-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide has a molecular weight of 346.43 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 7223056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).