N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine

C22H20N4O2S — CID 154725866

IUPACN-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H20N4O2S/c1-23-13-17-12-22(26(16-17)29(27,28)20-8-5-11-24-15-20)19-9-10-21(25-14-19)18-6-3-2-4-7-18/h2-12,14-16,23H,13H2,1H3
InChIKeyMMRFTZZHYQDABD-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.57
Rot. Bonds6

About N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine

N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine (PubChem CID 154725866) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
PubChem CID154725866
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C22H20N4O2S/c1-23-13-17-12-22(26(16-17)29(27,28)20-8-5-11-24-15-20)19-9-10-21(25-14-19)18-6-3-2-4-7-18/h2-12,14-16,23H,13H2,1H3
InChIKeyMMRFTZZHYQDABD-UHFFFAOYSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.57
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-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine (CID 154725866) is N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine is CNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
The InChIKey is MMRFTZZHYQDABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-23-13-17-12-22(26(16-17)29(27,28)20-8-5-11-24-15-20)19-9-10-21(25-14-19)18-6-3-2-4-7-18/h2-12,14-16,23H,13H2,1H3.
What are the key properties of N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine has a molecular weight of 404.50 g/mol, XLogP of 3.57, 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-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine is sourced from PubChem (CID 154725866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).