1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

C18H23NO2S — CID 10686987

IUPAC1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C18H23NO2S/c1-14-8-13-18(19(14)16-6-4-3-5-7-16)15-9-11-17(12-10-15)22(2,20)21/h8-13,16H,3-7H2,1-2H3
InChIKeyODRFJVIOUFCXSN-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.37
Rot. Bonds3

About 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10686987) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID10686987
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C18H23NO2S/c1-14-8-13-18(19(14)16-6-4-3-5-7-16)15-9-11-17(12-10-15)22(2,20)21/h8-13,16H,3-7H2,1-2H3
InChIKeyODRFJVIOUFCXSN-UHFFFAOYSA-N
XLogP4.37
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 10686987) is 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is ODRFJVIOUFCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-14-8-13-18(19(14)16-6-4-3-5-7-16)15-9-11-17(12-10-15)22(2,20)21/h8-13,16H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 317.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10686987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).