N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine

C17H24ClF3N2O2S — CID 91396620

IUPACN-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H24ClF3N2O2S/c1-16(2,3)22-11-13-6-4-5-9-23(13)26(24,25)15-8-7-12(10-14(15)18)17(19,20)21/h7-8,10,13,22H,4-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyYGZALPBAPQKYSC-ZDUSSCGKSA-N
MW412.91 g/mol
LogP4.29
Rot. Bonds4

About N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine

N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 91396620) has the molecular formula C17H24ClF3N2O2S and a molecular weight of 412.91 g/mol. Its IUPAC name is N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID91396620
Molecular FormulaC17H24ClF3N2O2S
Molecular Weight412.91 g/mol
Exact Mass412.12
IUPAC NameN-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H24ClF3N2O2S/c1-16(2,3)22-11-13-6-4-5-9-23(13)26(24,25)15-8-7-12(10-14(15)18)17(19,20)21/h7-8,10,13,22H,4-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyYGZALPBAPQKYSC-ZDUSSCGKSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine (CID 91396620) is N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is YGZALPBAPQKYSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24ClF3N2O2S/c1-16(2,3)22-11-13-6-4-5-9-23(13)26(24,25)15-8-7-12(10-14(15)18)17(19,20)21/h7-8,10,13,22H,4-6,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine?
N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 412.91 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 91396620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).