(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide

C13H18N2O5S2 — CID 8843879

IUPAC(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C13H18N2O5S2/c1-9-3-4-12(10(2)7-9)22(19,20)15-14-13(16)11-5-6-21(17,18)8-11/h3-4,7,11,15H,5-6,8H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyHWOOWKREYMOTAG-LLVKDONJSA-N
MW346.43 g/mol
LogP0.05
Rot. Bonds4

About (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide

(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 8843879) has the molecular formula C13H18N2O5S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
PubChem CID8843879
Molecular FormulaC13H18N2O5S2
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Name(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C13H18N2O5S2/c1-9-3-4-12(10(2)7-9)22(19,20)15-14-13(16)11-5-6-21(17,18)8-11/h3-4,7,11,15H,5-6,8H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyHWOOWKREYMOTAG-LLVKDONJSA-N
XLogP0.05
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 55428677
(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide
CID 8843843
(3R)-N'-(2-fluorophenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843851
2-[(2,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 112993836
(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843976
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843859
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129393214
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
(3R)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,1-dioxothiolane-3-carboxamide
CID 99940159
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide (CID 8843879) is (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is HWOOWKREYMOTAG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O5S2/c1-9-3-4-12(10(2)7-9)22(19,20)15-14-13(16)11-5-6-21(17,18)8-11/h3-4,7,11,15H,5-6,8H2,1-2H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide?
(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 346.43 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 8843879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).