N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 154835458

IUPACN-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1CCCCC1CNCC1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-23(21,22)20-18-10-6-5-9-15(18)12-19-13-16-11-17(16)14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-4,7-8,15-20H,5-6,9-13H2,1H3;(H,6,7)
InChIKeyZWSXZPHDLBIPII-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.12
Rot. Bonds7

About N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 154835458) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID154835458
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC NameN-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1CCCCC1CNCC1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-23(21,22)20-18-10-6-5-9-15(18)12-19-13-16-11-17(16)14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-4,7-8,15-20H,5-6,9-13H2,1H3;(H,6,7)
InChIKeyZWSXZPHDLBIPII-UHFFFAOYSA-N
XLogP3.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 154835458) is N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC1CCCCC1CNCC1CC1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZWSXZPHDLBIPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-23(21,22)20-18-10-6-5-9-15(18)12-19-13-16-11-17(16)14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-4,7-8,15-20H,5-6,9-13H2,1H3;(H,6,7).
What are the key properties of N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-phenylcyclopropyl)methylamino]methyl]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154835458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).