N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide

C12H16N2O5S2 — CID 55428677

IUPACN'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
SMILESCc1cccc(S(=O)(=O)NNC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H16N2O5S2/c1-9-3-2-4-11(7-9)21(18,19)14-13-12(15)10-5-6-20(16,17)8-10/h2-4,7,10,14H,5-6,8H2,1H3,(H,13,15)
InChIKeyDJCUYSIMAUKINA-UHFFFAOYSA-N
MW332.40 g/mol
LogP-0.26
Rot. Bonds4

About N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide

N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 55428677) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
PubChem CID55428677
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC NameN'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
SMILESCc1cccc(S(=O)(=O)NNC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H16N2O5S2/c1-9-3-2-4-11(7-9)21(18,19)14-13-12(15)10-5-6-20(16,17)8-10/h2-4,7,10,14H,5-6,8H2,1H3,(H,13,15)
InChIKeyDJCUYSIMAUKINA-UHFFFAOYSA-N
XLogP-0.26
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.26
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

(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843859
(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843879
(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide
CID 8843843
(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843976
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
(3R)-N'-(2-fluorophenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843851
1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
CID 64904976
N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110856707
N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 86828412
(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083299
N'-(3,4-dimethylphenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842017
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide
CID 113043046

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide (CID 55428677) is N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide is Cc1cccc(S(=O)(=O)NNC(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is DJCUYSIMAUKINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-9-3-2-4-11(7-9)21(18,19)14-13-12(15)10-5-6-20(16,17)8-10/h2-4,7,10,14H,5-6,8H2,1H3,(H,13,15).
What are the key properties of N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 332.40 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 55428677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).