2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide

C23H25FN2O3S — CID 118729198

IUPAC2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide
SMILESCc1c(CC(=O)NC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C23H25FN2O3S/c1-15(2)25-23(27)13-18-12-22(17-8-10-21(11-9-17)30(4,28)29)26(16(18)3)20-7-5-6-19(24)14-20/h5-12,14-15H,13H2,1-4H3,(H,25,27)
InChIKeyIDXDTSXGXHSNFN-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.06
Rot. Bonds6

About 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide

2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide (PubChem CID 118729198) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide
PubChem CID118729198
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide
SMILESCc1c(CC(=O)NC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C23H25FN2O3S/c1-15(2)25-23(27)13-18-12-22(17-8-10-21(11-9-17)30(4,28)29)26(16(18)3)20-7-5-6-19(24)14-20/h5-12,14-15H,13H2,1-4H3,(H,25,27)
InChIKeyIDXDTSXGXHSNFN-UHFFFAOYSA-N
XLogP4.06
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.06
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-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide (CID 118729198) is 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide is Cc1c(CC(=O)NC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is IDXDTSXGXHSNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-15(2)25-23(27)13-18-12-22(17-8-10-21(11-9-17)30(4,28)29)26(16(18)3)20-7-5-6-19(24)14-20/h5-12,14-15H,13H2,1-4H3,(H,25,27).
What are the key properties of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide?
2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 428.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 118729198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).