5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide

C13H20N2O4S2 — CID 63924074

IUPAC5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
SMILESCCc1ccc(N)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O4S2/c1-2-10-5-6-11(14)8-13(10)21(18,19)15-12-4-3-7-20(16,17)9-12/h5-6,8,12,15H,2-4,7,9,14H2,1H3
InChIKeyYGOYOYQWGPFAIW-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.69
Rot. Bonds4

About 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide

5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide (PubChem CID 63924074) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
PubChem CID63924074
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
SMILESCCc1ccc(N)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O4S2/c1-2-10-5-6-11(14)8-13(10)21(18,19)15-12-4-3-7-20(16,17)9-12/h5-6,8,12,15H,2-4,7,9,14H2,1H3
InChIKeyYGOYOYQWGPFAIW-UHFFFAOYSA-N
XLogP0.69
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-cyclooctyl-2-ethylbenzenesulfonamide
CID 43256436
5-amino-2-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213608
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
N-(1,1-dioxothian-3-yl)-2-hydrazinylbenzenesulfonamide
CID 63923756
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300
5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
CID 63923877
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
N-(1,1-dioxothian-3-yl)-2-(methylamino)pyridine-3-sulfonamide
CID 63922804
5-amino-2-ethyl-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 63821839
2-amino-4,6-dichloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63921899

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide (CID 63924074) is 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide is CCc1ccc(N)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide?
The InChIKey is YGOYOYQWGPFAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-2-10-5-6-11(14)8-13(10)21(18,19)15-12-4-3-7-20(16,17)9-12/h5-6,8,12,15H,2-4,7,9,14H2,1H3.
What are the key properties of 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide?
5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide is sourced from PubChem (CID 63924074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).