3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide

C12H20N2O4S2 — CID 64630177

IUPAC3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-8-5-6-11(13)10(3)12(8)20(17,18)14-9(2)7-19(4,15)16/h5-6,9,14H,7,13H2,1-4H3
InChIKeyIOVSCZXDVGOOMA-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.60
Rot. Bonds5

About 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide

3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide (PubChem CID 64630177) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
PubChem CID64630177
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-8-5-6-11(13)10(3)12(8)20(17,18)14-9(2)7-19(4,15)16/h5-6,9,14H,7,13H2,1-4H3
InChIKeyIOVSCZXDVGOOMA-UHFFFAOYSA-N
XLogP0.60
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.60
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-N-[(2S)-1-hydroxypropan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 93081295
3-amino-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 43256917
3-amino-N-[1-(furan-2-yl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 43535569
3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide
CID 106333253
3-amino-2,6-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758445
3-amino-2,6-dimethyl-N-octylbenzenesulfonamide
CID 115566101
3-amino-2,6-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982653
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
3-amino-N-(3,5-dimethylphenyl)-2,6-dimethylbenzenesulfonamide
CID 43257720
6-amino-2,3-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43258845
3-amino-N-cyclopropyl-2,6-dimethylbenzenesulfonamide
CID 43256969
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-2,6-dimethylbenzenesulfonamide
CID 106165818

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide (CID 64630177) is 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide is Cc1ccc(N)c(C)c1S(=O)(=O)NC(C)CS(C)(=O)=O.
What is the InChIKey of 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
The InChIKey is IOVSCZXDVGOOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-8-5-6-11(13)10(3)12(8)20(17,18)14-9(2)7-19(4,15)16/h5-6,9,14H,7,13H2,1-4H3.
What are the key properties of 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64630177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).