N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide

C13H19NO4S2 — CID 4921171

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S2/c1-3-14(12-8-9-19(15,16)10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3
InChIKeyRQIMTFHBHZDGHP-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.19
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide (PubChem CID 4921171) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide
PubChem CID4921171
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S2/c1-3-14(12-8-9-19(15,16)10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3
InChIKeyRQIMTFHBHZDGHP-UHFFFAOYSA-N
XLogP1.19
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide (CID 4921171) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide?
The InChIKey is RQIMTFHBHZDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-3-14(12-8-9-19(15,16)10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide has a molecular weight of 317.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 4921171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).