2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde

C17H20N2O4S — CID 2318101

IUPAC2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H20N2O4S/c1-13-10-15(12-20)14(2)19(13)16-4-3-5-17(11-16)24(21,22)18-6-8-23-9-7-18/h3-5,10-12H,6-9H2,1-2H3
InChIKeyVHMOKYXRNWLZBO-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.93
Rot. Bonds4

About 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde (PubChem CID 2318101) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
PubChem CID2318101
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H20N2O4S/c1-13-10-15(12-20)14(2)19(13)16-4-3-5-17(11-16)24(21,22)18-6-8-23-9-7-18/h3-5,10-12H,6-9H2,1-2H3
InChIKeyVHMOKYXRNWLZBO-UHFFFAOYSA-N
XLogP1.93
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[(Z)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 41081856
2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
CID 2325893
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] but-2-enoate
CID 4203652
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
CID 6035735
1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 16556177
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate
CID 5030997
2-(2,6-dimethylmorpholin-4-yl)-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 43013459
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 16521471
(3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2433340
trans-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40941893
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-phenylmethanimine
CID 23969025

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde (CID 2318101) is 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is VHMOKYXRNWLZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-13-10-15(12-20)14(2)19(13)16-4-3-5-17(11-16)24(21,22)18-6-8-23-9-7-18/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 348.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 2318101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).