2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide

C13H20N2O4S2 — CID 103171663

IUPAC2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC2CCCS2(=O)=O)c1N
InChIInChI=1S/C13H20N2O4S2/c1-9-5-6-10(2)13(12(9)14)21(18,19)15-8-11-4-3-7-20(11,16)17/h5-6,11,15H,3-4,7-8,14H2,1-2H3
InChIKeyLEFBSVTWEZJUEG-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.74
Rot. Bonds4

About 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide (PubChem CID 103171663) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
PubChem CID103171663
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC2CCCS2(=O)=O)c1N
InChIInChI=1S/C13H20N2O4S2/c1-9-5-6-10(2)13(12(9)14)21(18,19)15-8-11-4-3-7-20(11,16)17/h5-6,11,15H,3-4,7-8,14H2,1-2H3
InChIKeyLEFBSVTWEZJUEG-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
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

2-amino-N-[(4-fluorophenyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103170985
2-amino-N-[(2-fluorophenyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103170991
2-amino-N-[(3-fluorophenyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103171077
2-amino-3,6-dimethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 103171475
2-amino-N-(2,2-difluoroethyl)-3,6-dimethylbenzenesulfonamide
CID 103171685
2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 103171687
2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 103171688
2-amino-N-(2,2-difluoroethyl)-N,3,6-trimethylbenzenesulfonamide
CID 103171820
2-amino-3,6-dimethyl-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 105926861
2-amino-3,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106289483
2-amino-6-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106425722
2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106425773

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide (CID 103171663) is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC2CCCS2(=O)=O)c1N.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
The InChIKey is LEFBSVTWEZJUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-5-6-10(2)13(12(9)14)21(18,19)15-8-11-4-3-7-20(11,16)17/h5-6,11,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 103171663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).