1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide

C15H32F3N3O2S — CID 130305398

IUPAC1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide
SMILESCCCCCN(C)CCC(CCC)NCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H32F3N3O2S/c1-4-6-7-12-21(3)13-9-14(8-5-2)19-10-11-20-24(22,23)15(16,17)18/h14,19-20H,4-13H2,1-3H3
InChIKeyVBZWFRUFHSULBI-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.70
Rot. Bonds14

About 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide (PubChem CID 130305398) has the molecular formula C15H32F3N3O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide
PubChem CID130305398
Molecular FormulaC15H32F3N3O2S
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC Name1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide
SMILESCCCCCN(C)CCC(CCC)NCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H32F3N3O2S/c1-4-6-7-12-21(3)13-9-14(8-5-2)19-10-11-20-24(22,23)15(16,17)18/h14,19-20H,4-13H2,1-3H3
InChIKeyVBZWFRUFHSULBI-UHFFFAOYSA-N
XLogP2.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide (CID 130305398) is 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide is CCCCCN(C)CCC(CCC)NCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide?
The InChIKey is VBZWFRUFHSULBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32F3N3O2S/c1-4-6-7-12-21(3)13-9-14(8-5-2)19-10-11-20-24(22,23)15(16,17)18/h14,19-20H,4-13H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide has a molecular weight of 375.50 g/mol, XLogP of 2.70, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 130305398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).