2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde

C21H27N3O4S — CID 2325893

IUPAC2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H27N3O4S/c1-16-13-18(15-25)17(2)24(16)21-14-19(5-6-20(21)22-7-3-4-8-22)29(26,27)23-9-11-28-12-10-23/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyNQAYLNCLTVAQDW-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.53
Rot. Bonds5

About 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde (PubChem CID 2325893) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
PubChem CID2325893
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H27N3O4S/c1-16-13-18(15-25)17(2)24(16)21-14-19(5-6-20(21)22-7-3-4-8-22)29(26,27)23-9-11-28-12-10-23/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyNQAYLNCLTVAQDW-UHFFFAOYSA-N
XLogP2.53
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-phenylmethanimine
CID 23969025
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 23931862
2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 2318101
1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 167781824
2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 3530762
3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979839
2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
CID 2893124
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 7551095
N-methyl-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 17478604
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)prop-2-enamide
CID 166404561
methyl 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetate
CID 55463879

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde (CID 2325893) is 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is NQAYLNCLTVAQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-13-18(15-25)17(2)24(16)21-14-19(5-6-20(21)22-7-3-4-8-22)29(26,27)23-9-11-28-12-10-23/h5-6,13-15H,3-4,7-12H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 417.53 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 2325893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).