1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol

C13H18F3NO3S — CID 115476615

IUPAC1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESCCCNCC(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S/c1-2-6-17-8-11(18)9-21(19,20)12-5-3-4-10(7-12)13(14,15)16/h3-5,7,11,17-18H,2,6,8-9H2,1H3
InChIKeyLOZDBBRGVXVJKG-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.84
Rot. Bonds7

About 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol

1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (PubChem CID 115476615) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
PubChem CID115476615
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESCCCNCC(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S/c1-2-6-17-8-11(18)9-21(19,20)12-5-3-4-10(7-12)13(14,15)16/h3-5,7,11,17-18H,2,6,8-9H2,1H3
InChIKeyLOZDBBRGVXVJKG-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.84
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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Related Compounds

(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-[(2-methoxyethyl)amino]-1lambda6-thiolane-11-dione
CID 20897970
(2R)-1-[[2-(4-methylphenyl)sulfonylcyclohexyl]amino]propan-2-ol
CID 86790118
N-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]propan-2-amine
CID 20152820
[3,3-Difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate
CID 53791280
2,2-Difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butan-1-ol
CID 53820034
3,3-Difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butan-1-ol
CID 53998784
2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
CID 54114620
3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
CID 54313370
[2,2-Difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate
CID 54463769
N,3-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
CID 67054748
N,3-dimethyl-3-(3-(trifluoromethyl)phenylsulfonyl)butan-1-amine hydrochloride
CID 67054873
2-bromo-N-(2-hydroxy-3-methyl-3-{[3-(trifluoromethyl)phenyl]sulfonyl}butyl)acetamide
CID 67312840

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (CID 115476615) is 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is CCCNCC(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The InChIKey is LOZDBBRGVXVJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-2-6-17-8-11(18)9-21(19,20)12-5-3-4-10(7-12)13(14,15)16/h3-5,7,11,17-18H,2,6,8-9H2,1H3.
What are the key properties of 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol has a molecular weight of 325.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 115476615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).