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

C16H20ClF3N2O2S — CID 91158699

IUPACN-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1Cl)N1CCCC[C@H]1CNC1CC1
InChIInChI=1S/C16H20ClF3N2O2S/c17-14-9-11(16(18,19)20)4-7-15(14)25(23,24)22-8-2-1-3-13(22)10-21-12-5-6-12/h4,7,9,12-13,21H,1-3,5-6,8,10H2/t13-/m0/s1
InChIKeyCNAPPSHNKBINTF-ZDUSSCGKSA-N
MW396.86 g/mol
LogP3.65
Rot. Bonds5

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

N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine (PubChem CID 91158699) has the molecular formula C16H20ClF3N2O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine
PubChem CID91158699
Molecular FormulaC16H20ClF3N2O2S
Molecular Weight396.86 g/mol
Exact Mass396.09
IUPAC NameN-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1Cl)N1CCCC[C@H]1CNC1CC1
InChIInChI=1S/C16H20ClF3N2O2S/c17-14-9-11(16(18,19)20)4-7-15(14)25(23,24)22-8-2-1-3-13(22)10-21-12-5-6-12/h4,7,9,12-13,21H,1-3,5-6,8,10H2/t13-/m0/s1
InChIKeyCNAPPSHNKBINTF-ZDUSSCGKSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.65
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]cyclopropanamine?
The IUPAC name of N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine (CID 91158699) is N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine is O=S(=O)(c1ccc(C(F)(F)F)cc1Cl)N1CCCC[C@H]1CNC1CC1.
What is the InChIKey of N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine?
The InChIKey is CNAPPSHNKBINTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClF3N2O2S/c17-14-9-11(16(18,19)20)4-7-15(14)25(23,24)22-8-2-1-3-13(22)10-21-12-5-6-12/h4,7,9,12-13,21H,1-3,5-6,8,10H2/t13-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine?
N-[[(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]cyclopropanamine has a molecular weight of 396.86 g/mol, XLogP of 3.65, 5 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]cyclopropanamine is sourced from PubChem (CID 91158699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).