1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine

C20H20Cl2N2O2S — CID 16763553

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine
SMILESCc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n(CCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H20Cl2N2O2S/c1-13-14(2)24(12-11-15-3-5-16(21)6-4-15)20(23)19(13)27(25,26)18-9-7-17(22)8-10-18/h3-10H,11-12,23H2,1-2H3
InChIKeyIDYLEKWPPHSMMD-UHFFFAOYSA-N
MW423.37 g/mol
LogP5.07
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine

1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine (PubChem CID 16763553) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine
PubChem CID16763553
Molecular FormulaC20H20Cl2N2O2S
Molecular Weight423.37 g/mol
Exact Mass422.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine
SMILESCc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n(CCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H20Cl2N2O2S/c1-13-14(2)24(12-11-15-3-5-16(21)6-4-15)20(23)19(13)27(25,26)18-9-7-17(22)8-10-18/h3-10H,11-12,23H2,1-2H3
InChIKeyIDYLEKWPPHSMMD-UHFFFAOYSA-N
XLogP5.07
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine (CID 16763553) is 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine is Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n(CCc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine?
The InChIKey is IDYLEKWPPHSMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c1-13-14(2)24(12-11-15-3-5-16(21)6-4-15)20(23)19(13)27(25,26)18-9-7-17(22)8-10-18/h3-10H,11-12,23H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine?
1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine has a molecular weight of 423.37 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-amine is sourced from PubChem (CID 16763553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).