[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone

C26H31N3O4S — CID 42789172

IUPAC[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C26H31N3O4S/c1-19(2)34(31,32)28-15-13-27(14-16-28)26(30)24-18-25(21-9-8-12-23(17-21)33-4)29(20(24)3)22-10-6-5-7-11-22/h5-12,17-19H,13-16H2,1-4H3
InChIKeyJYZQOBOFSUCMAO-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.96
Rot. Bonds6

About [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone

[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 42789172) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID42789172
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C26H31N3O4S/c1-19(2)34(31,32)28-15-13-27(14-16-28)26(30)24-18-25(21-9-8-12-23(17-21)33-4)29(20(24)3)22-10-6-5-7-11-22/h5-12,17-19H,13-16H2,1-4H3
InChIKeyJYZQOBOFSUCMAO-UHFFFAOYSA-N
XLogP3.96
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
2-chloro-1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 42789075
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
5-(3-methoxyphenyl)-2-methyl-1-phenyl-N-(1-phenylethyl)pyrrole-3-carboxamide
CID 42665947
N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 3971348
(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 4212772
(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666307
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42792065

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone (CID 42789172) is [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone is COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c(C)n2-c2ccccc2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is JYZQOBOFSUCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-19(2)34(31,32)28-15-13-27(14-16-28)26(30)24-18-25(21-9-8-12-23(17-21)33-4)29(20(24)3)22-10-6-5-7-11-22/h5-12,17-19H,13-16H2,1-4H3.
What are the key properties of [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 481.62 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 42789172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).