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

C20H22N2O2S — CID 70685947

IUPACN-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H22N2O2S/c1-3-21-14-17-13-20(18-7-5-4-6-8-18)22(15-17)25(23,24)19-11-9-16(2)10-12-19/h4-13,15,21H,3,14H2,1-2H3
InChIKeyRVIRIGUKYXBDCG-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.81
Rot. Bonds6

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

N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine (PubChem CID 70685947) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine
PubChem CID70685947
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H22N2O2S/c1-3-21-14-17-13-20(18-7-5-4-6-8-18)22(15-17)25(23,24)19-11-9-16(2)10-12-19/h4-13,15,21H,3,14H2,1-2H3
InChIKeyRVIRIGUKYXBDCG-UHFFFAOYSA-N
XLogP3.81
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine (CID 70685947) is N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine is CCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine?
The InChIKey is RVIRIGUKYXBDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-21-14-17-13-20(18-7-5-4-6-8-18)22(15-17)25(23,24)19-11-9-16(2)10-12-19/h4-13,15,21H,3,14H2,1-2H3.
What are the key properties of N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine?
N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine has a molecular weight of 354.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 70685947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).