N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine

C18H19N3O4S2 — CID 66925158

IUPACN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C18H19N3O4S2/c1-19-11-14-9-18(15-5-4-8-20-12-15)21(13-14)27(24,25)17-7-3-6-16(10-17)26(2,22)23/h3-10,12-13,19H,11H2,1-2H3
InChIKeyQFMZMGCTJHRUGB-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.91
Rot. Bonds6

About N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine

N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine (PubChem CID 66925158) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
PubChem CID66925158
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C18H19N3O4S2/c1-19-11-14-9-18(15-5-4-8-20-12-15)21(13-14)27(24,25)17-7-3-6-16(10-17)26(2,22)23/h3-10,12-13,19H,11H2,1-2H3
InChIKeyQFMZMGCTJHRUGB-UHFFFAOYSA-N
XLogP1.91
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine (CID 66925158) is N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine is CNCc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
The InChIKey is QFMZMGCTJHRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-19-11-14-9-18(15-5-4-8-20-12-15)21(13-14)27(24,25)17-7-3-6-16(10-17)26(2,22)23/h3-10,12-13,19H,11H2,1-2H3.
What are the key properties of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine has a molecular weight of 405.50 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine is sourced from PubChem (CID 66925158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).