3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide

C13H20N2O4S2 — CID 63922894

IUPAC3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc(N)c1C
InChIInChI=1S/C13H20N2O4S2/c1-9-6-12(7-13(14)10(9)2)21(18,19)15-11-4-3-5-20(16,17)8-11/h6-7,11,15H,3-5,8,14H2,1-2H3
InChIKeyDPLOTYJZJBDJLC-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.74
Rot. Bonds3

About 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide

3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide (PubChem CID 63922894) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
PubChem CID63922894
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc(N)c1C
InChIInChI=1S/C13H20N2O4S2/c1-9-6-12(7-13(14)10(9)2)21(18,19)15-11-4-3-5-20(16,17)8-11/h6-7,11,15H,3-5,8,14H2,1-2H3
InChIKeyDPLOTYJZJBDJLC-UHFFFAOYSA-N
XLogP0.74
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.74
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

3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
3-amino-4,5-dimethyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 28545115
2-amino-4,6-dichloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63921899
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 63922792
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
N-(1,1-dioxothian-3-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106065925
3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide
CID 43648472
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
5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
CID 63924074
3-amino-4,5-dimethyl-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79351747

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide (CID 63922894) is 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc(N)c1C.
What is the InChIKey of 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide?
The InChIKey is DPLOTYJZJBDJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-6-12(7-13(14)10(9)2)21(18,19)15-11-4-3-5-20(16,17)8-11/h6-7,11,15H,3-5,8,14H2,1-2H3.
What are the key properties of 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide?
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 63922894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).