2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide

C12H18F2N2O3S — CID 107477982

IUPAC2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCO)CC(F)F)c1N
InChIInChI=1S/C12H18F2N2O3S/c1-8-3-4-9(2)12(11(8)15)20(18,19)16(5-6-17)7-10(13)14/h3-4,10,17H,5-7,15H2,1-2H3
InChIKeyGQCREDNKQXIUMZ-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.13
Rot. Bonds6

About 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide

2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide (PubChem CID 107477982) has the molecular formula C12H18F2N2O3S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide
PubChem CID107477982
Molecular FormulaC12H18F2N2O3S
Molecular Weight308.35 g/mol
Exact Mass308.10
IUPAC Name2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCO)CC(F)F)c1N
InChIInChI=1S/C12H18F2N2O3S/c1-8-3-4-9(2)12(11(8)15)20(18,19)16(5-6-17)7-10(13)14/h3-4,10,17H,5-7,15H2,1-2H3
InChIKeyGQCREDNKQXIUMZ-UHFFFAOYSA-N
XLogP1.13
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide (CID 107477982) is 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(CCO)CC(F)F)c1N.
What is the InChIKey of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide?
The InChIKey is GQCREDNKQXIUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3S/c1-8-3-4-9(2)12(11(8)15)20(18,19)16(5-6-17)7-10(13)14/h3-4,10,17H,5-7,15H2,1-2H3.
What are the key properties of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide?
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide has a molecular weight of 308.35 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107477982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).