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

C12H16ClNO4S2 — CID 129393220

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)cc1C
InChIInChI=1S/C12H16ClNO4S2/c1-8-3-4-10(5-9(8)2)20(17,18)14-12-7-19(15,16)6-11(12)13/h3-5,11-12,14H,6-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyDTQFYRVGKSJORJ-NEPJUHHUSA-N
MW337.85 g/mol
LogP0.99
Rot. Bonds3

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

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 129393220) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID129393220
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)cc1C
InChIInChI=1S/C12H16ClNO4S2/c1-8-3-4-10(5-9(8)2)20(17,18)14-12-7-19(15,16)6-11(12)13/h3-5,11-12,14H,6-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyDTQFYRVGKSJORJ-NEPJUHHUSA-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]-4-fluorobenzenesulfonamide
CID 6978528
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
CID 51558961
N-(2-chlorocyclopentyl)-3,4-dimethylbenzenesulfonamide
CID 114189412
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129393214
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]-3-cyanobenzenesulfonamide
CID 129393228
N-(2-bromocyclohexyl)-3,4-dimethylbenzenesulfonamide
CID 114297346
3,4-dimethyl-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 1256393
N'-(3,4-dimethylphenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842017
N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide
CID 71850843
3,4-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79044055
N-(4-chloro-1,1-dioxothiolan-3-yl)propane-2-sulfonamide
CID 115339009

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide (CID 129393220) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)cc1C.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is DTQFYRVGKSJORJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-8-3-4-10(5-9(8)2)20(17,18)14-12-7-19(15,16)6-11(12)13/h3-5,11-12,14H,6-7H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-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,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 129393220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).