3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

C16H19F3N2O4S — CID 97019761

IUPAC3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C16H19F3N2O4S/c1-2-8-20-26(24,25)13-6-3-5-12(10-13)14(22)21-9-4-7-15(23,11-21)16(17,18)19/h2-3,5-6,10,20,23H,1,4,7-9,11H2/t15-/m0/s1
InChIKeyLVQSKYUNORMMBO-HNNXBMFYSA-N
MW392.40 g/mol
LogP1.68
Rot. Bonds5

About 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 97019761) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID97019761
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C16H19F3N2O4S/c1-2-8-20-26(24,25)13-6-3-5-12(10-13)14(22)21-9-4-7-15(23,11-21)16(17,18)19/h2-3,5-6,10,20,23H,1,4,7-9,11H2/t15-/m0/s1
InChIKeyLVQSKYUNORMMBO-HNNXBMFYSA-N
XLogP1.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55376240
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55645949
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24552318
5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119219
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120996857
N-[1-(aminomethyl)cyclopentyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 119564871

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (CID 97019761) is 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@](O)(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is LVQSKYUNORMMBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-2-8-20-26(24,25)13-6-3-5-12(10-13)14(22)21-9-4-7-15(23,11-21)16(17,18)19/h2-3,5-6,10,20,23H,1,4,7-9,11H2/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 392.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 97019761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).