2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C28H35N3O3S — CID 110659466

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H35N3O3S/c1-21-19-26(22(2)31(21)24-9-7-6-8-10-24)27(32)20-29-15-17-30(18-16-29)35(33,34)25-13-11-23(12-14-25)28(3,4)5/h6-14,19H,15-18,20H2,1-5H3
InChIKeyKWBDXJYEZFSQPZ-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 110659466) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID110659466
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H35N3O3S/c1-21-19-26(22(2)31(21)24-9-7-6-8-10-24)27(32)20-29-15-17-30(18-16-29)35(33,34)25-13-11-23(12-14-25)28(3,4)5/h6-14,19H,15-18,20H2,1-5H3
InChIKeyKWBDXJYEZFSQPZ-UHFFFAOYSA-N
XLogP4.58
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659436
1-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110659419
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659560
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659052
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692265
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 110659466) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is KWBDXJYEZFSQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-21-19-26(22(2)31(21)24-9-7-6-8-10-24)27(32)20-29-15-17-30(18-16-29)35(33,34)25-13-11-23(12-14-25)28(3,4)5/h6-14,19H,15-18,20H2,1-5H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 493.67 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110659466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).