(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine

C16H22F3NO2S — CID 124515235

IUPAC(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)[C@@H](NC[C@@H]1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO2S/c1-11(2)15(20-9-12-6-7-23(21,22)10-12)13-4-3-5-14(8-13)16(17,18)19/h3-5,8,11-12,15,20H,6-7,9-10H2,1-2H3/t12-,15+/m0/s1
InChIKeyCVYZCHWOIQXLQD-SWLSCSKDSA-N
MW349.42 g/mol
LogP3.43
Rot. Bonds5

About (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine

(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 124515235) has the molecular formula C16H22F3NO2S and a molecular weight of 349.42 g/mol. Its IUPAC name is (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID124515235
Molecular FormulaC16H22F3NO2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC Name(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)[C@@H](NC[C@@H]1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO2S/c1-11(2)15(20-9-12-6-7-23(21,22)10-12)13-4-3-5-14(8-13)16(17,18)19/h3-5,8,11-12,15,20H,6-7,9-10H2,1-2H3/t12-,15+/m0/s1
InChIKeyCVYZCHWOIQXLQD-SWLSCSKDSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine with MolForge

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Related Compounds

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trans-3,4-Dibenzylaminothiolane 1,1-dioxide
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Phenethylamine, N-benzyl-alpha-methyl-m-trifluoromethyl-, methanesulfonate
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3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
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CID 64281285
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
CID 20897875
N-[cyclopentyl-(4-fluorophenyl)methyl]-2-ethylsulfonylacetamide
CID 51092257
N-[cyclopentyl(phenyl)methyl]-2-ethylsulfonylacetamide
CID 51092327
2-cyclopentylsulfonyl-N-[1-(2,5-difluorophenyl)propyl]acetamide
CID 72004086
N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
CID 75441516

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 124515235) is (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine is CC(C)[C@@H](NC[C@@H]1CCS(=O)(=O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is CVYZCHWOIQXLQD-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22F3NO2S/c1-11(2)15(20-9-12-6-7-23(21,22)10-12)13-4-3-5-14(8-13)16(17,18)19/h3-5,8,11-12,15,20H,6-7,9-10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 349.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 124515235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).