N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide

C12H17NO5S2 — CID 164642724

IUPACN-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide
SMILESCO[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H17NO5S2/c1-9-4-3-5-10(6-9)20(16,17)13-11-7-19(14,15)8-12(11)18-2/h3-6,11-13H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyCELFIMHVCAZYLC-RYUDHWBXSA-N
MW319.40 g/mol
LogP0.09
Rot. Bonds4

About N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide

N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide (PubChem CID 164642724) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide
PubChem CID164642724
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC NameN-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide
SMILESCO[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H17NO5S2/c1-9-4-3-5-10(6-9)20(16,17)13-11-7-19(14,15)8-12(11)18-2/h3-6,11-13H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyCELFIMHVCAZYLC-RYUDHWBXSA-N
XLogP0.09
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide (CID 164642724) is N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide is CO[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide?
The InChIKey is CELFIMHVCAZYLC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-9-4-3-5-10(6-9)20(16,17)13-11-7-19(14,15)8-12(11)18-2/h3-6,11-13H,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide?
N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide has a molecular weight of 319.40 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 164642724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).