3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide

C12H17ClFN3O2S — CID 106028995

IUPAC3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide
SMILESNCC1CCCN(S(=O)(=O)Nc2ccc(F)cc2Cl)C1
InChIInChI=1S/C12H17ClFN3O2S/c13-11-6-10(14)3-4-12(11)16-20(18,19)17-5-1-2-9(7-15)8-17/h3-4,6,9,16H,1-2,5,7-8,15H2
InChIKeyJIPGSROQNMNLHQ-UHFFFAOYSA-N
MW321.81 g/mol
LogP1.81
Rot. Bonds4

About 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide

3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide (PubChem CID 106028995) has the molecular formula C12H17ClFN3O2S and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide
PubChem CID106028995
Molecular FormulaC12H17ClFN3O2S
Molecular Weight321.81 g/mol
Exact Mass321.07
IUPAC Name3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide
SMILESNCC1CCCN(S(=O)(=O)Nc2ccc(F)cc2Cl)C1
InChIInChI=1S/C12H17ClFN3O2S/c13-11-6-10(14)3-4-12(11)16-20(18,19)17-5-1-2-9(7-15)8-17/h3-4,6,9,16H,1-2,5,7-8,15H2
InChIKeyJIPGSROQNMNLHQ-UHFFFAOYSA-N
XLogP1.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide (CID 106028995) is 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide is NCC1CCCN(S(=O)(=O)Nc2ccc(F)cc2Cl)C1.
What is the InChIKey of 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide?
The InChIKey is JIPGSROQNMNLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O2S/c13-11-6-10(14)3-4-12(11)16-20(18,19)17-5-1-2-9(7-15)8-17/h3-4,6,9,16H,1-2,5,7-8,15H2.
What are the key properties of 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide?
3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide has a molecular weight of 321.81 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-chloro-4-fluorophenyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106028995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).