(2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine

C13H16ClF3N2O2S — CID 124694863

IUPAC(2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine
SMILESC[C@H]1C[C@H](N)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H16ClF3N2O2S/c1-8-6-10(18)4-5-19(8)22(20,21)12-3-2-9(7-11(12)14)13(15,16)17/h2-3,7-8,10H,4-6,18H2,1H3/t8-,10+/m0/s1
InChIKeyIRDAJTAXLNNSLZ-WCBMZHEXSA-N
MW356.80 g/mol
LogP2.86
Rot. Bonds2

About (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine

(2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine (PubChem CID 124694863) has the molecular formula C13H16ClF3N2O2S and a molecular weight of 356.80 g/mol. Its IUPAC name is (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine.

Molecular Properties

Compound Name(2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine
PubChem CID124694863
Molecular FormulaC13H16ClF3N2O2S
Molecular Weight356.80 g/mol
Exact Mass356.06
IUPAC Name(2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine
SMILESC[C@H]1C[C@H](N)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H16ClF3N2O2S/c1-8-6-10(18)4-5-19(8)22(20,21)12-3-2-9(7-11(12)14)13(15,16)17/h2-3,7-8,10H,4-6,18H2,1H3/t8-,10+/m0/s1
InChIKeyIRDAJTAXLNNSLZ-WCBMZHEXSA-N
XLogP2.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine?
The IUPAC name of (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine (CID 124694863) is (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine.
What is the SMILES notation for (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine?
The canonical SMILES for (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine is C[C@H]1C[C@H](N)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine?
The InChIKey is IRDAJTAXLNNSLZ-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2S/c1-8-6-10(18)4-5-19(8)22(20,21)12-3-2-9(7-11(12)14)13(15,16)17/h2-3,7-8,10H,4-6,18H2,1H3/t8-,10+/m0/s1.
What are the key properties of (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine?
(2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine has a molecular weight of 356.80 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine is sourced from PubChem (CID 124694863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).