[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone

C23H32N4O5S — CID 20945598

IUPAC[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCOCC4)c(C)n(C)c3C)CC2)cc1
InChIInChI=1S/C23H32N4O5S/c1-17-21(23(28)26-13-15-32-16-14-26)22(18(2)24(17)3)33(29,30)27-11-9-25(10-12-27)19-5-7-20(31-4)8-6-19/h5-8H,9-16H2,1-4H3
InChIKeyZRCHUOXPCISHNA-UHFFFAOYSA-N
MW476.60 g/mol
LogP1.63
Rot. Bonds5

About [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone

[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone (PubChem CID 20945598) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone
PubChem CID20945598
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCOCC4)c(C)n(C)c3C)CC2)cc1
InChIInChI=1S/C23H32N4O5S/c1-17-21(23(28)26-13-15-32-16-14-26)22(18(2)24(17)3)33(29,30)27-11-9-25(10-12-27)19-5-7-20(31-4)8-6-19/h5-8H,9-16H2,1-4H3
InChIKeyZRCHUOXPCISHNA-UHFFFAOYSA-N
XLogP1.63
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone (CID 20945598) is [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone is COc1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCOCC4)c(C)n(C)c3C)CC2)cc1.
What is the InChIKey of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ZRCHUOXPCISHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-17-21(23(28)26-13-15-32-16-14-26)22(18(2)24(17)3)33(29,30)27-11-9-25(10-12-27)19-5-7-20(31-4)8-6-19/h5-8H,9-16H2,1-4H3.
What are the key properties of [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone?
[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 476.60 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 20945598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).