1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C23H33N3O4S — CID 110658853

IUPAC1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C(C)C)c2C)CC1
InChIInChI=1S/C23H33N3O4S/c1-16(2)26-18(4)14-20(19(26)5)21(27)15-24-9-11-25(12-10-24)31(28,29)23-13-17(3)7-8-22(23)30-6/h7-8,13-14,16H,9-12,15H2,1-6H3
InChIKeyMUOIPTUHAMCEEE-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.19
Rot. Bonds7

About 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110658853) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110658853
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C(C)C)c2C)CC1
InChIInChI=1S/C23H33N3O4S/c1-16(2)26-18(4)14-20(19(26)5)21(27)15-24-9-11-25(12-10-24)31(28,29)23-13-17(3)7-8-22(23)30-6/h7-8,13-14,16H,9-12,15H2,1-6H3
InChIKeyMUOIPTUHAMCEEE-UHFFFAOYSA-N
XLogP3.19
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658858
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658998
N-cyclopropyl-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9189833
6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110658870
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110658866
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659015
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654045
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
N-(3-fluorophenyl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8800587

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 110658853) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(C)cc1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C(C)C)c2C)CC1.
What is the InChIKey of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is MUOIPTUHAMCEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-16(2)26-18(4)14-20(19(26)5)21(27)15-24-9-11-25(12-10-24)31(28,29)23-13-17(3)7-8-22(23)30-6/h7-8,13-14,16H,9-12,15H2,1-6H3.
What are the key properties of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 447.60 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110658853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).