2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid

C24H27FN2O4S — CID 68805816

IUPAC2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid
SMILESCCCN(CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C)C(=O)O
InChIInChI=1S/C24H27FN2O4S/c1-4-14-26(24(28)29)15-13-19-16-23(18-5-11-22(12-6-18)32(3,30)31)27(17(19)2)21-9-7-20(25)8-10-21/h5-12,16H,4,13-15H2,1-3H3,(H,28,29)
InChIKeyCAAAMQWWTHIQAJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.93
Rot. Bonds8

About 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid

2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid (PubChem CID 68805816) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid
PubChem CID68805816
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid
SMILESCCCN(CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C)C(=O)O
InChIInChI=1S/C24H27FN2O4S/c1-4-14-26(24(28)29)15-13-19-16-23(18-5-11-22(12-6-18)32(3,30)31)27(17(19)2)21-9-7-20(25)8-10-21/h5-12,16H,4,13-15H2,1-3H3,(H,28,29)
InChIKeyCAAAMQWWTHIQAJ-UHFFFAOYSA-N
XLogP4.93
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid (CID 68805816) is 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid is CCCN(CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C)C(=O)O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid?
The InChIKey is CAAAMQWWTHIQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-4-14-26(24(28)29)15-13-19-16-23(18-5-11-22(12-6-18)32(3,30)31)27(17(19)2)21-9-7-20(25)8-10-21/h5-12,16H,4,13-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid?
2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid has a molecular weight of 458.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl-propylcarbamic acid is sourced from PubChem (CID 68805816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).