3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H17F3N2O2S — CID 79884964

IUPAC3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C13H17F3N2O2S/c1-8-5-11(17)9(2)12(6-8)21(19,20)18(10-3-4-10)7-13(14,15)16/h5-6,10H,3-4,7,17H2,1-2H3
InChIKeyIEVKTLDELUWBQC-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.60
Rot. Bonds4

About 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 79884964) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID79884964
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C13H17F3N2O2S/c1-8-5-11(17)9(2)12(6-8)21(19,20)18(10-3-4-10)7-13(14,15)16/h5-6,10H,3-4,7,17H2,1-2H3
InChIKeyIEVKTLDELUWBQC-UHFFFAOYSA-N
XLogP2.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 79884964) is 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)N(CC(F)(F)F)C2CC2)c1.
What is the InChIKey of 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IEVKTLDELUWBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8-5-11(17)9(2)12(6-8)21(19,20)18(10-3-4-10)7-13(14,15)16/h5-6,10H,3-4,7,17H2,1-2H3.
What are the key properties of 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclopropyl-2,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 79884964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).