4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide

C15H21ClF3N2O2S+ — CID 8823983

IUPAC4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H20ClF3N2O2S/c16-14-6-5-12(11-13(14)15(17,18)19)24(22,23)20-7-4-10-21-8-2-1-3-9-21/h5-6,11,20H,1-4,7-10H2/p+1
InChIKeyFENTWHJIXCWPHS-UHFFFAOYSA-O
MW385.86 g/mol
LogP2.10
Rot. Bonds6

About 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 8823983) has the molecular formula C15H21ClF3N2O2S+ and a molecular weight of 385.86 g/mol. Its IUPAC name is 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID8823983
Molecular FormulaC15H21ClF3N2O2S+
Molecular Weight385.86 g/mol
Exact Mass385.10
IUPAC Name4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H20ClF3N2O2S/c16-14-6-5-12(11-13(14)15(17,18)19)24(22,23)20-7-4-10-21-8-2-1-3-9-21/h5-6,11,20H,1-4,7-10H2/p+1
InChIKeyFENTWHJIXCWPHS-UHFFFAOYSA-O
XLogP2.10
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
4-chloro-N-[3-(ethylamino)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 43606545
4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 62665527
4-chloro-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 119979324
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8823973
3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843325
4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
CID 115628739
4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843143
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 24639635
4-chloro-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 65113160
3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide
CID 8824103
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide (CID 8823983) is 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCC[NH+]1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FENTWHJIXCWPHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClF3N2O2S/c16-14-6-5-12(11-13(14)15(17,18)19)24(22,23)20-7-4-10-21-8-2-1-3-9-21/h5-6,11,20H,1-4,7-10H2/p+1.
What are the key properties of 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 385.86 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 8823983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).