N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine

C20H22N2O2S — CID 66924782

IUPACN-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(C)c2)c(-c2ccccc2)c1C
InChIInChI=1S/C20H22N2O2S/c1-15-8-7-11-19(12-15)25(23,24)22-14-18(13-21-3)16(2)20(22)17-9-5-4-6-10-17/h4-12,14,21H,13H2,1-3H3
InChIKeyUQAVKBZLOZVCFA-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.73
Rot. Bonds5

About N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine

N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine (PubChem CID 66924782) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
PubChem CID66924782
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(C)c2)c(-c2ccccc2)c1C
InChIInChI=1S/C20H22N2O2S/c1-15-8-7-11-19(12-15)25(23,24)22-14-18(13-21-3)16(2)20(22)17-9-5-4-6-10-17/h4-12,14,21H,13H2,1-3H3
InChIKeyUQAVKBZLOZVCFA-UHFFFAOYSA-N
XLogP3.73
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine (CID 66924782) is N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine is CNCc1cn(S(=O)(=O)c2cccc(C)c2)c(-c2ccccc2)c1C.
What is the InChIKey of N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The InChIKey is UQAVKBZLOZVCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-8-7-11-19(12-15)25(23,24)22-14-18(13-21-3)16(2)20(22)17-9-5-4-6-10-17/h4-12,14,21H,13H2,1-3H3.
What are the key properties of N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine has a molecular weight of 354.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine is sourced from PubChem (CID 66924782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).