2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline

C20H22N2O4S2 — CID 175018446

IUPAC2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline
SMILESCc1ccc(S(=O)(=O)n2ccc(-c3cc(CS(C)(=O)=O)ccc3N)c2)c(C)c1
InChIInChI=1S/C20H22N2O4S2/c1-14-4-7-20(15(2)10-14)28(25,26)22-9-8-17(12-22)18-11-16(5-6-19(18)21)13-27(3,23)24/h4-12H,13,21H2,1-3H3
InChIKeyWKBDILREKLEEPF-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.14
Rot. Bonds5

About 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline

2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline (PubChem CID 175018446) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline
PubChem CID175018446
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline
SMILESCc1ccc(S(=O)(=O)n2ccc(-c3cc(CS(C)(=O)=O)ccc3N)c2)c(C)c1
InChIInChI=1S/C20H22N2O4S2/c1-14-4-7-20(15(2)10-14)28(25,26)22-9-8-17(12-22)18-11-16(5-6-19(18)21)13-27(3,23)24/h4-12H,13,21H2,1-3H3
InChIKeyWKBDILREKLEEPF-UHFFFAOYSA-N
XLogP3.14
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline (CID 175018446) is 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline is Cc1ccc(S(=O)(=O)n2ccc(-c3cc(CS(C)(=O)=O)ccc3N)c2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline?
The InChIKey is WKBDILREKLEEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-14-4-7-20(15(2)10-14)28(25,26)22-9-8-17(12-22)18-11-16(5-6-19(18)21)13-27(3,23)24/h4-12H,13,21H2,1-3H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline?
2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline has a molecular weight of 418.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)sulfonylpyrrol-3-yl]-4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 175018446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).