3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

C12H20N2O4S2 — CID 79849889

IUPAC3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-9-5-6-11(13)10(2)12(9)20(17,18)14(3)7-8-19(4,15)16/h5-6H,7-8,13H2,1-4H3
InChIKeyBBHWGAIWFAIRBA-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.55
Rot. Bonds5

About 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (PubChem CID 79849889) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
PubChem CID79849889
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-9-5-6-11(13)10(2)12(9)20(17,18)14(3)7-8-19(4,15)16/h5-6H,7-8,13H2,1-4H3
InChIKeyBBHWGAIWFAIRBA-UHFFFAOYSA-N
XLogP0.55
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (CID 79849889) is 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is Cc1ccc(N)c(C)c1S(=O)(=O)N(C)CCS(C)(=O)=O.
What is the InChIKey of 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The InChIKey is BBHWGAIWFAIRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-9-5-6-11(13)10(2)12(9)20(17,18)14(3)7-8-19(4,15)16/h5-6H,7-8,13H2,1-4H3.
What are the key properties of 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 79849889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).