N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide

C13H18ClFN2O2S — CID 62532423

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide
SMILESO=S(=O)(CC1CCCNC1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c14-12-6-10(3-4-13(12)15)8-17-20(18,19)9-11-2-1-5-16-7-11/h3-4,6,11,16-17H,1-2,5,7-9H2
InChIKeyXBEXJTLLKQSYSB-UHFFFAOYSA-N
MW320.82 g/mol
LogP1.90
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide

N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide (PubChem CID 62532423) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide
PubChem CID62532423
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide
SMILESO=S(=O)(CC1CCCNC1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c14-12-6-10(3-4-13(12)15)8-17-20(18,19)9-11-2-1-5-16-7-11/h3-4,6,11,16-17H,1-2,5,7-9H2
InChIKeyXBEXJTLLKQSYSB-UHFFFAOYSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide (CID 62532423) is N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide is O=S(=O)(CC1CCCNC1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide?
The InChIKey is XBEXJTLLKQSYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c14-12-6-10(3-4-13(12)15)8-17-20(18,19)9-11-2-1-5-16-7-11/h3-4,6,11,16-17H,1-2,5,7-9H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide?
N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide has a molecular weight of 320.82 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-piperidin-3-ylmethanesulfonamide is sourced from PubChem (CID 62532423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).