(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C22H30N4O5S — CID 53005346

IUPAC(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCOCC4)c3C)CC2)cc1
InChIInChI=1S/C22H30N4O5S/c1-16-20(23-17(2)21(16)32(28,29)26-12-14-31-15-13-26)22(27)25-10-8-24(9-11-25)18-4-6-19(30-3)7-5-18/h4-7,23H,8-15H2,1-3H3
InChIKeyHCBHQMGNBIVBJA-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.62
Rot. Bonds5

About (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 53005346) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID53005346
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCOCC4)c3C)CC2)cc1
InChIInChI=1S/C22H30N4O5S/c1-16-20(23-17(2)21(16)32(28,29)26-12-14-31-15-13-26)22(27)25-10-8-24(9-11-25)18-4-6-19(30-3)7-5-18/h4-7,23H,8-15H2,1-3H3
InChIKeyHCBHQMGNBIVBJA-UHFFFAOYSA-N
XLogP1.62
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.62
H-Bond Donors ≤ 51
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

ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059292
(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 93065323
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059252
[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-morpholin-4-ylmethanone
CID 50777841
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918278
N-(4-ethoxyphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059597
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184633
(6-methoxy-3-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 113205390
4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 9311875
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53059519

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 53005346) is (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCOCC4)c3C)CC2)cc1.
What is the InChIKey of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is HCBHQMGNBIVBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-16-20(23-17(2)21(16)32(28,29)26-12-14-31-15-13-26)22(27)25-10-8-24(9-11-25)18-4-6-19(30-3)7-5-18/h4-7,23H,8-15H2,1-3H3.
What are the key properties of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 462.57 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53005346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).