3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide

C12H17FN2O4S2 — CID 61109498

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O4S2/c1-2-15(9-5-6-20(16,17)8-9)21(18,19)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyZVYHRKPWYSWIPX-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.61
Rot. Bonds4

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

3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 61109498) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID61109498
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O4S2/c1-2-15(9-5-6-20(16,17)8-9)21(18,19)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyZVYHRKPWYSWIPX-UHFFFAOYSA-N
XLogP0.61
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide (CID 61109498) is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is ZVYHRKPWYSWIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-2-15(9-5-6-20(16,17)8-9)21(18,19)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,14H2,1H3.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 61109498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).