(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide

C15H22N2O5S2 — CID 8843843

IUPAC(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H22N2O5S2/c1-9-7-10(2)12(4)14(11(9)3)24(21,22)17-16-15(18)13-5-6-23(19,20)8-13/h7,13,17H,5-6,8H2,1-4H3,(H,16,18)/t13-/m1/s1
InChIKeyHLUPRILWIRTJRF-CYBMUJFWSA-N
MW374.48 g/mol
LogP0.66
Rot. Bonds4

About (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide

(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide (PubChem CID 8843843) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide
PubChem CID8843843
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H22N2O5S2/c1-9-7-10(2)12(4)14(11(9)3)24(21,22)17-16-15(18)13-5-6-23(19,20)8-13/h7,13,17H,5-6,8H2,1-4H3,(H,16,18)/t13-/m1/s1
InChIKeyHLUPRILWIRTJRF-CYBMUJFWSA-N
XLogP0.66
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 50.66
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

(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843879
N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 55428677
(3R)-N'-(2-fluorophenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843851
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide
CID 95305897
(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843976
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843859
(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9069926
(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide
CID 9089043
N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 75430216
(3R)-N',N'-dimethyl-1,1-dioxothiolane-3-carbohydrazide
CID 9092671

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide?
The IUPAC name of (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide (CID 8843843) is (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide?
The canonical SMILES for (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide is Cc1cc(C)c(C)c(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide?
The InChIKey is HLUPRILWIRTJRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-9-7-10(2)12(4)14(11(9)3)24(21,22)17-16-15(18)13-5-6-23(19,20)8-13/h7,13,17H,5-6,8H2,1-4H3,(H,16,18)/t13-/m1/s1.
What are the key properties of (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide?
(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide has a molecular weight of 374.48 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide is sourced from PubChem (CID 8843843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).