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

C18H18N2O2S — CID 66925173

IUPAC[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
SMILESCc1ccc(S(=O)(=O)n2cc(CN)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-14-7-9-17(10-8-14)23(21,22)20-13-15(12-19)11-18(20)16-5-3-2-4-6-16/h2-11,13H,12,19H2,1H3
InChIKeyWNURDBOPQHYOCR-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.16
Rot. Bonds4

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

[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine (PubChem CID 66925173) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
PubChem CID66925173
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
SMILESCc1ccc(S(=O)(=O)n2cc(CN)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-14-7-9-17(10-8-14)23(21,22)20-13-15(12-19)11-18(20)16-5-3-2-4-6-16/h2-11,13H,12,19H2,1H3
InChIKeyWNURDBOPQHYOCR-UHFFFAOYSA-N
XLogP3.16
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine (CID 66925173) is [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine is Cc1ccc(S(=O)(=O)n2cc(CN)cc2-c2ccccc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
The InChIKey is WNURDBOPQHYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-14-7-9-17(10-8-14)23(21,22)20-13-15(12-19)11-18(20)16-5-3-2-4-6-16/h2-11,13H,12,19H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine?
[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine has a molecular weight of 326.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine is sourced from PubChem (CID 66925173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).