2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide

C16H23NO5S2 — CID 95305897

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC(=O)C[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23NO5S2/c1-10-7-11(2)13(4)16(12(10)3)24(21,22)17-15(18)8-14-5-6-23(19,20)9-14/h7,14H,5-6,8-9H2,1-4H3,(H,17,18)/t14-/m1/s1
InChIKeyLSQPBAVFSFKRLR-CQSZACIVSA-N
MW373.50 g/mol
LogP1.55
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide (PubChem CID 95305897) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide
PubChem CID95305897
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC(=O)C[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23NO5S2/c1-10-7-11(2)13(4)16(12(10)3)24(21,22)17-15(18)8-14-5-6-23(19,20)9-14/h7,14H,5-6,8-9H2,1-4H3,(H,17,18)/t14-/m1/s1
InChIKeyLSQPBAVFSFKRLR-CQSZACIVSA-N
XLogP1.55
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
N'-(3,4-dimethylphenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842017
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide
CID 8843843
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
2-(1,1-dioxothiolan-3-yl)-N-(4-hydroxy-2,5-dimethylphenyl)acetamide
CID 106834709
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8842048
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide (CID 95305897) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide is Cc1cc(C)c(C)c(S(=O)(=O)NC(=O)C[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide?
The InChIKey is LSQPBAVFSFKRLR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-10-7-11(2)13(4)16(12(10)3)24(21,22)17-15(18)8-14-5-6-23(19,20)9-14/h7,14H,5-6,8-9H2,1-4H3,(H,17,18)/t14-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide has a molecular weight of 373.50 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2,3,5,6-tetramethylphenyl)sulfonylacetamide is sourced from PubChem (CID 95305897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).