3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide

C13H20N2O4S2 — CID 43648472

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc(N)c1C
InChIInChI=1S/C13H20N2O4S2/c1-9-6-12(7-13(14)10(9)2)21(18,19)15(3)11-4-5-20(16,17)8-11/h6-7,11H,4-5,8,14H2,1-3H3
InChIKeyYCEYJBPEXDVGLH-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.69
Rot. Bonds3

About 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide

3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide (PubChem CID 43648472) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide
PubChem CID43648472
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc(N)c1C
InChIInChI=1S/C13H20N2O4S2/c1-9-6-12(7-13(14)10(9)2)21(18,19)15(3)11-4-5-20(16,17)8-11/h6-7,11H,4-5,8,14H2,1-3H3
InChIKeyYCEYJBPEXDVGLH-UHFFFAOYSA-N
XLogP0.69
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 63321663
3-amino-N,4,5-trimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740817
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
4-amino-2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 43648502
2-amino-5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 60988461
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 43648484
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 47190070

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide (CID 43648472) is 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc(N)c1C.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide?
The InChIKey is YCEYJBPEXDVGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-6-12(7-13(14)10(9)2)21(18,19)15(3)11-4-5-20(16,17)8-11/h6-7,11H,4-5,8,14H2,1-3H3.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.69, 3 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,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 43648472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).