[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone

C33H37N3O4S — CID 4692901

IUPAC[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C33H37N3O4S/c1-24-30(23-31(25-10-9-13-28(22-25)40-5)36(24)27-11-7-6-8-12-27)32(37)34-18-20-35(21-19-34)41(38,39)29-16-14-26(15-17-29)33(2,3)4/h6-17,22-23H,18-21H2,1-5H3
InChIKeyFXUWNZFTFKEAAR-UHFFFAOYSA-N
MW571.74 g/mol
LogP5.91
Rot. Bonds6

About [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone (PubChem CID 4692901) has the molecular formula C33H37N3O4S and a molecular weight of 571.74 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
PubChem CID4692901
Molecular FormulaC33H37N3O4S
Molecular Weight571.74 g/mol
Exact Mass571.25
IUPAC Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C33H37N3O4S/c1-24-30(23-31(25-10-9-13-28(22-25)40-5)36(24)27-11-7-6-8-12-27)32(37)34-18-20-35(21-19-34)41(38,39)29-16-14-26(15-17-29)33(2,3)4/h6-17,22-23H,18-21H2,1-5H3
InChIKeyFXUWNZFTFKEAAR-UHFFFAOYSA-N
XLogP5.91
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 55.91
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

1-benzyl-2-(3-methoxyphenyl)-5-methyl-N-(6-phenylhexyl)pyrrole-3-carboxamide
CID 60202102
2-[3-(propan-2-yloxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 2220654
[3,5-Bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 3270683
[4-[1-(2-Fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone
CID 3270686
1-(4-Tert-butylbenzenesulfonyl)-4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carbonyl]piperazine
CID 5026712
(4-Fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 24718505
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone
CID 42789169
N-(1-benzylpiperidin-4-yl)-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 45947343
[1-(2-Fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 45947345
1-[4-[1-(2-Fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]dodecan-1-one
CID 45948027
1-[4-[1-(2-Fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 46127271
1-[4-[1-(2-Fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46127276

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
The IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone (CID 4692901) is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone.
What is the SMILES notation for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
The canonical SMILES for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c(C)n2-c2ccccc2)c1.
What is the InChIKey of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
The InChIKey is FXUWNZFTFKEAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4S/c1-24-30(23-31(25-10-9-13-28(22-25)40-5)36(24)27-11-7-6-8-12-27)32(37)34-18-20-35(21-19-34)41(38,39)29-16-14-26(15-17-29)33(2,3)4/h6-17,22-23H,18-21H2,1-5H3.
What are the key properties of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone?
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone has a molecular weight of 571.74 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]methanone is sourced from PubChem (CID 4692901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).