N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine

C19H17F3N2O4S2 — CID 66925275

IUPACN-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3N2O4S2/c1-23-12-14-11-18(15-5-3-2-4-6-15)24(13-14)30(27,28)17-9-7-16(8-10-17)29(25,26)19(20,21)22/h2-11,13,23H,12H2,1H3
InChIKeyBRNDNNNUXOAYEP-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.40
Rot. Bonds6

About N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine

N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine (PubChem CID 66925275) has the molecular formula C19H17F3N2O4S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
PubChem CID66925275
Molecular FormulaC19H17F3N2O4S2
Molecular Weight458.48 g/mol
Exact Mass458.06
IUPAC NameN-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3N2O4S2/c1-23-12-14-11-18(15-5-3-2-4-6-15)24(13-14)30(27,28)17-9-7-16(8-10-17)29(25,26)19(20,21)22/h2-11,13,23H,12H2,1H3
InChIKeyBRNDNNNUXOAYEP-UHFFFAOYSA-N
XLogP3.40
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine (CID 66925275) is N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine is CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
The InChIKey is BRNDNNNUXOAYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S2/c1-23-12-14-11-18(15-5-3-2-4-6-15)24(13-14)30(27,28)17-9-7-16(8-10-17)29(25,26)19(20,21)22/h2-11,13,23H,12H2,1H3.
What are the key properties of N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine?
N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine has a molecular weight of 458.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine is sourced from PubChem (CID 66925275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).