4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide

C13H19NO4S2 — CID 51642152

IUPAC4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19NO4S2/c1-3-11-4-6-12(7-5-11)20(17,18)14-13(2)8-9-19(15,16)10-13/h4-7,14H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyADWFRKFLUWMNKW-ZDUSSCGKSA-N
MW317.43 g/mol
LogP1.10
Rot. Bonds4

About 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide

4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide (PubChem CID 51642152) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide
PubChem CID51642152
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19NO4S2/c1-3-11-4-6-12(7-5-11)20(17,18)14-13(2)8-9-19(15,16)10-13/h4-7,14H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyADWFRKFLUWMNKW-ZDUSSCGKSA-N
XLogP1.10
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide (CID 51642152) is 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide is CCc1ccc(S(=O)(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The InChIKey is ADWFRKFLUWMNKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-3-11-4-6-12(7-5-11)20(17,18)14-13(2)8-9-19(15,16)10-13/h4-7,14H,3,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide?
4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide has a molecular weight of 317.43 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 51642152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).