3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide

C15H22ClFN2O2S — CID 16887526

IUPAC3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H22ClFN2O2S/c1-11(2)19-7-5-12(6-8-19)10-18-22(20,21)13-3-4-15(17)14(16)9-13/h3-4,9,11-12,18H,5-8,10H2,1-2H3
InChIKeyBGUXRGLYNYGNQT-UHFFFAOYSA-N
MW348.87 g/mol
LogP2.88
Rot. Bonds5

About 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 16887526) has the molecular formula C15H22ClFN2O2S and a molecular weight of 348.87 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID16887526
Molecular FormulaC15H22ClFN2O2S
Molecular Weight348.87 g/mol
Exact Mass348.11
IUPAC Name3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H22ClFN2O2S/c1-11(2)19-7-5-12(6-8-19)10-18-22(20,21)13-3-4-15(17)14(16)9-13/h3-4,9,11-12,18H,5-8,10H2,1-2H3
InChIKeyBGUXRGLYNYGNQT-UHFFFAOYSA-N
XLogP2.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide (CID 16887526) is 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide is CC(C)N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is BGUXRGLYNYGNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O2S/c1-11(2)19-7-5-12(6-8-19)10-18-22(20,21)13-3-4-15(17)14(16)9-13/h3-4,9,11-12,18H,5-8,10H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 348.87 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 16887526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).