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

C19H20N2O4S2 — CID 11553196

IUPACN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H20N2O4S2/c1-20-13-15-11-19(16-7-4-3-5-8-16)21(14-15)27(24,25)18-10-6-9-17(12-18)26(2,22)23/h3-12,14,20H,13H2,1-2H3
InChIKeyZLCPVRGCDLWJGX-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.52
Rot. Bonds6

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

N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine (PubChem CID 11553196) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
PubChem CID11553196
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC NameN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H20N2O4S2/c1-20-13-15-11-19(16-7-4-3-5-8-16)21(14-15)27(24,25)18-10-6-9-17(12-18)26(2,22)23/h3-12,14,20H,13H2,1-2H3
InChIKeyZLCPVRGCDLWJGX-UHFFFAOYSA-N
XLogP2.52
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine (CID 11553196) is N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine is CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The InChIKey is ZLCPVRGCDLWJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-20-13-15-11-19(16-7-4-3-5-8-16)21(14-15)27(24,25)18-10-6-9-17(12-18)26(2,22)23/h3-12,14,20H,13H2,1-2H3.
What are the key properties of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine has a molecular weight of 404.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine is sourced from PubChem (CID 11553196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).