2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide

C13H20N2O4S2 — CID 81041483

IUPAC2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)c(S(=O)(=O)NCC2CCCS2(=O)=O)cc1C
InChIInChI=1S/C13H20N2O4S2/c1-9-6-12(14)13(7-10(9)2)21(18,19)15-8-11-4-3-5-20(11,16)17/h6-7,11,15H,3-5,8,14H2,1-2H3
InChIKeyLXSFSKGVCHJNJJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.74
Rot. Bonds4

About 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide (PubChem CID 81041483) 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]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
PubChem CID81041483
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)c(S(=O)(=O)NCC2CCCS2(=O)=O)cc1C
InChIInChI=1S/C13H20N2O4S2/c1-9-6-12(14)13(7-10(9)2)21(18,19)15-8-11-4-3-5-20(11,16)17/h6-7,11,15H,3-5,8,14H2,1-2H3
InChIKeyLXSFSKGVCHJNJJ-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-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81038747
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103171663
3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81041486
5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
CID 81039604
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856568
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 81039346
2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
CID 97321593
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119
2-amino-N-(2-cyclopentyloxyethyl)-4,5-dimethylbenzenesulfonamide
CID 63825119
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 81042695
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 81038970

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide (CID 81041483) is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide is Cc1cc(N)c(S(=O)(=O)NCC2CCCS2(=O)=O)cc1C.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide?
The InChIKey is LXSFSKGVCHJNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-6-12(14)13(7-10(9)2)21(18,19)15-8-11-4-3-5-20(11,16)17/h6-7,11,15H,3-5,8,14H2,1-2H3.
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide?
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-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]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 81041483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).