3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H15F3N2O3S — CID 61140834

IUPAC3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CCO)CC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c1-8-4-9(15)6-10(5-8)20(18,19)16(2-3-17)7-11(12,13)14/h4-6,17H,2-3,7,15H2,1H3
InChIKeyIJTSDUCBCBFCRE-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.12
Rot. Bonds5

About 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61140834) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61140834
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CCO)CC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c1-8-4-9(15)6-10(5-8)20(18,19)16(2-3-17)7-11(12,13)14/h4-6,17H,2-3,7,15H2,1H3
InChIKeyIJTSDUCBCBFCRE-UHFFFAOYSA-N
XLogP1.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.12
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 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61140834) is 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(CCO)CC(F)(F)F)c1.
What is the InChIKey of 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IJTSDUCBCBFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-8-4-9(15)6-10(5-8)20(18,19)16(2-3-17)7-11(12,13)14/h4-6,17H,2-3,7,15H2,1H3.
What are the key properties of 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxyethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61140834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).