[1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine

C13H18ClFN2O2S — CID 21036973

IUPAC[1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(CN)CC2)cc1Cl
InChIInChI=1S/C13H18ClFN2O2S/c1-10-2-3-11(8-12(10)14)20(18,19)17-6-4-13(15,9-16)5-7-17/h2-3,8H,4-7,9,16H2,1H3
InChIKeyIOJQIXPNOVKQKT-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.10
Rot. Bonds3

About [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine

[1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine (PubChem CID 21036973) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine
PubChem CID21036973
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name[1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(CN)CC2)cc1Cl
InChIInChI=1S/C13H18ClFN2O2S/c1-10-2-3-11(8-12(10)14)20(18,19)17-6-4-13(15,9-16)5-7-17/h2-3,8H,4-7,9,16H2,1H3
InChIKeyIOJQIXPNOVKQKT-UHFFFAOYSA-N
XLogP2.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine?
The IUPAC name of [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine (CID 21036973) is [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine.
What is the SMILES notation for [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine?
The canonical SMILES for [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine is Cc1ccc(S(=O)(=O)N2CCC(F)(CN)CC2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine?
The InChIKey is IOJQIXPNOVKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-10-2-3-11(8-12(10)14)20(18,19)17-6-4-13(15,9-16)5-7-17/h2-3,8H,4-7,9,16H2,1H3.
What are the key properties of [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine?
[1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine has a molecular weight of 320.82 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine is sourced from PubChem (CID 21036973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).