N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide

C14H29F3N2O2S — CID 118241721

IUPACN-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide
SMILESCCC(CN(C(C)C)C(F)(F)F)CC(C)(C)N(C)S(C)(=O)=O
InChIInChI=1S/C14H29F3N2O2S/c1-8-12(10-19(11(2)3)14(15,16)17)9-13(4,5)18(6)22(7,20)21/h11-12H,8-10H2,1-7H3
InChIKeyDMBSVNCVGGTWGQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.30
Rot. Bonds8

About N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide

N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide (PubChem CID 118241721) has the molecular formula C14H29F3N2O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide
PubChem CID118241721
Molecular FormulaC14H29F3N2O2S
Molecular Weight346.46 g/mol
Exact Mass346.19
IUPAC NameN-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide
SMILESCCC(CN(C(C)C)C(F)(F)F)CC(C)(C)N(C)S(C)(=O)=O
InChIInChI=1S/C14H29F3N2O2S/c1-8-12(10-19(11(2)3)14(15,16)17)9-13(4,5)18(6)22(7,20)21/h11-12H,8-10H2,1-7H3
InChIKeyDMBSVNCVGGTWGQ-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide (CID 118241721) is N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide is CCC(CN(C(C)C)C(F)(F)F)CC(C)(C)N(C)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide?
The InChIKey is DMBSVNCVGGTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N2O2S/c1-8-12(10-19(11(2)3)14(15,16)17)9-13(4,5)18(6)22(7,20)21/h11-12H,8-10H2,1-7H3.
What are the key properties of N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide?
N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide has a molecular weight of 346.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide is sourced from PubChem (CID 118241721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).