[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate

C22H26N2O6S — CID 6035735

IUPAC[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H26N2O6S/c1-4-6-22(26)30-15-21(25)20-13-16(2)24(17(20)3)18-7-5-8-19(14-18)31(27,28)23-9-11-29-12-10-23/h4-8,13-14H,9-12,15H2,1-3H3/b6-4+
InChIKeyROAXDNAWANZZAA-GQCTYLIASA-N
MW446.53 g/mol
LogP2.42
Rot. Bonds7

About [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate

[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 6035735) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
PubChem CID6035735
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H26N2O6S/c1-4-6-22(26)30-15-21(25)20-13-16(2)24(17(20)3)18-7-5-8-19(14-18)31(27,28)23-9-11-29-12-10-23/h4-8,13-14H,9-12,15H2,1-3H3/b6-4+
InChIKeyROAXDNAWANZZAA-GQCTYLIASA-N
XLogP2.42
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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] butanoate
CID 5030997
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 16521471
trans-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40941893
2-(2,6-dimethylmorpholin-4-yl)-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 43013459
(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
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3361666
2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 2318101
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
methyl 4-[2,5-dimethyl-3-[2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 2116244

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate (CID 6035735) is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is ROAXDNAWANZZAA-GQCTYLIASA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-4-6-22(26)30-15-21(25)20-13-16(2)24(17(20)3)18-7-5-8-19(14-18)31(27,28)23-9-11-29-12-10-23/h4-8,13-14H,9-12,15H2,1-3H3/b6-4+.
What are the key properties of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate?
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 446.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 6035735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).