N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine

C20H19F3N2O2S — CID 66925262

IUPACN,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine
SMILESCN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3N2O2S/c1-24(2)13-15-12-19(16-6-4-3-5-7-16)25(14-15)28(26,27)18-10-8-17(9-11-18)20(21,22)23/h3-12,14H,13H2,1-2H3
InChIKeyOJZJHCQBKBQNDW-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.47
Rot. Bonds5

About N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine

N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine (PubChem CID 66925262) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine
PubChem CID66925262
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC NameN,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine
SMILESCN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3N2O2S/c1-24(2)13-15-12-19(16-6-4-3-5-7-16)25(14-15)28(26,27)18-10-8-17(9-11-18)20(21,22)23/h3-12,14H,13H2,1-2H3
InChIKeyOJZJHCQBKBQNDW-UHFFFAOYSA-N
XLogP4.47
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine (CID 66925262) is N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine is CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
The InChIKey is OJZJHCQBKBQNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-24(2)13-15-12-19(16-6-4-3-5-7-16)25(14-15)28(26,27)18-10-8-17(9-11-18)20(21,22)23/h3-12,14H,13H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine has a molecular weight of 408.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine is sourced from PubChem (CID 66925262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).