N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide

C12H16ClNO4S2 — CID 129393214

IUPACN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)c(C)c1
InChIInChI=1S/C12H16ClNO4S2/c1-8-3-4-12(9(2)5-8)20(17,18)14-11-7-19(15,16)6-10(11)13/h3-5,10-11,14H,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyBUKCKEMFQPEXQH-QWRGUYRKSA-N
MW337.85 g/mol
LogP0.99
Rot. Bonds3

About N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide

N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide (PubChem CID 129393214) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
PubChem CID129393214
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC NameN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)c(C)c1
InChIInChI=1S/C12H16ClNO4S2/c1-8-3-4-12(9(2)5-8)20(17,18)14-11-7-19(15,16)6-10(11)13/h3-5,10-11,14H,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyBUKCKEMFQPEXQH-QWRGUYRKSA-N
XLogP0.99
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 129393220
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328222
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
CID 6978528
N-[2-(bromomethyl)cyclohexyl]-2,4-dimethylbenzenesulfonamide
CID 106367713
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
CID 51558961
(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843879
N-cyclododecyl-2,4-dimethylbenzenesulfonamide
CID 19681945
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
2,4-dimethyl-N-[(2R,3R)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515702
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
CID 129393228
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide (CID 129393214) is N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)c(C)c1.
What is the InChIKey of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is BUKCKEMFQPEXQH-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-8-3-4-12(9(2)5-8)20(17,18)14-11-7-19(15,16)6-10(11)13/h3-5,10-11,14H,6-7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 337.85 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 129393214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).