4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide

C20H22N2O2S — CID 162676245

IUPAC4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide
SMILESCCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H22N2O2S/c1-3-7-17-14-20(16-8-5-4-6-9-16)22(15(17)2)18-10-12-19(13-11-18)25(21,23)24/h4-6,8-14H,3,7H2,1-2H3,(H2,21,23,24)
InChIKeyMSZCKAOCBREIEH-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.05
Rot. Bonds5

About 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide

4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide (PubChem CID 162676245) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide
PubChem CID162676245
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide
SMILESCCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H22N2O2S/c1-3-7-17-14-20(16-8-5-4-6-9-16)22(15(17)2)18-10-12-19(13-11-18)25(21,23)24/h4-6,8-14H,3,7H2,1-2H3,(H2,21,23,24)
InChIKeyMSZCKAOCBREIEH-UHFFFAOYSA-N
XLogP4.05
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide?
The IUPAC name of 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide (CID 162676245) is 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide is CCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide?
The InChIKey is MSZCKAOCBREIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-7-17-14-20(16-8-5-4-6-9-16)22(15(17)2)18-10-12-19(13-11-18)25(21,23)24/h4-6,8-14H,3,7H2,1-2H3,(H2,21,23,24).
What are the key properties of 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide?
4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide has a molecular weight of 354.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-phenyl-3-propylpyrrol-1-yl)benzenesulfonamide is sourced from PubChem (CID 162676245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).