N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide

C14H29F3N2O2S — CID 89118218

IUPACN-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide
SMILESCC(N(CCN(C(C)(C)C)S(C)(=O)=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H29F3N2O2S/c1-11(12(2,3)4)18(14(15,16)17)9-10-19(13(5,6)7)22(8,20)21/h11H,9-10H2,1-8H3
InChIKeyHEQSJGDMMXXPCN-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.30
Rot. Bonds5

About N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide

N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide (PubChem CID 89118218) has the molecular formula C14H29F3N2O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide
PubChem CID89118218
Molecular FormulaC14H29F3N2O2S
Molecular Weight346.46 g/mol
Exact Mass346.19
IUPAC NameN-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide
SMILESCC(N(CCN(C(C)(C)C)S(C)(=O)=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H29F3N2O2S/c1-11(12(2,3)4)18(14(15,16)17)9-10-19(13(5,6)7)22(8,20)21/h11H,9-10H2,1-8H3
InChIKeyHEQSJGDMMXXPCN-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide (CID 89118218) is N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide is CC(N(CCN(C(C)(C)C)S(C)(=O)=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide?
The InChIKey is HEQSJGDMMXXPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N2O2S/c1-11(12(2,3)4)18(14(15,16)17)9-10-19(13(5,6)7)22(8,20)21/h11H,9-10H2,1-8H3.
What are the key properties of N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide?
N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide has a molecular weight of 346.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(trifluoromethyl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 89118218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).