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

C12H17NO4S2 — CID 7260452

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H17NO4S2/c1-9-3-4-12(7-10(9)2)19(16,17)13-11-5-6-18(14,15)8-11/h3-4,7,11,13H,5-6,8H2,1-2H3/t11-/m0/s1
InChIKeyAPKORENVXQPULS-NSHDSACASA-N
MW303.41 g/mol
LogP0.77
Rot. Bonds3

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

N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 7260452) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID7260452
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H17NO4S2/c1-9-3-4-12(7-10(9)2)19(16,17)13-11-5-6-18(14,15)8-11/h3-4,7,11,13H,5-6,8H2,1-2H3/t11-/m0/s1
InChIKeyAPKORENVXQPULS-NSHDSACASA-N
XLogP0.77
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide (CID 7260452) is N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is APKORENVXQPULS-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-9-3-4-12(7-10(9)2)19(16,17)13-11-5-6-18(14,15)8-11/h3-4,7,11,13H,5-6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 303.41 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 7260452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).