[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone

C23H32N4O4S — CID 53068718

IUPAC[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCC4)n(C)c3C)CC2)cc1
InChIInChI=1S/C23H32N4O4S/c1-18-22(17-21(24(18)2)23(28)26-11-5-4-6-12-26)32(29,30)27-15-13-25(14-16-27)19-7-9-20(31-3)10-8-19/h7-10,17H,4-6,11-16H2,1-3H3
InChIKeyPAYOVLLZBLVTEQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.48
Rot. Bonds5

About [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone

[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone (PubChem CID 53068718) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
PubChem CID53068718
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCC4)n(C)c3C)CC2)cc1
InChIInChI=1S/C23H32N4O4S/c1-18-22(17-21(24(18)2)23(28)26-11-5-4-6-12-26)32(29,30)27-15-13-25(14-16-27)19-7-9-20(31-3)10-8-19/h7-10,17H,4-6,11-16H2,1-3H3
InChIKeyPAYOVLLZBLVTEQ-UHFFFAOYSA-N
XLogP2.48
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53006313
(1,5-dimethyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)-piperidin-1-ylmethanone
CID 53068726
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 53068736
methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069031
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2992112
[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068623
azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone
CID 20945653
N,N-diethyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methylindole-5-sulfonamide
CID 50801779
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone (CID 53068718) is [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone is COc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCC4)n(C)c3C)CC2)cc1.
What is the InChIKey of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is PAYOVLLZBLVTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-18-22(17-21(24(18)2)23(28)26-11-5-4-6-12-26)32(29,30)27-15-13-25(14-16-27)19-7-9-20(31-3)10-8-19/h7-10,17H,4-6,11-16H2,1-3H3.
What are the key properties of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone?
[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 460.60 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53068718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).