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

C22H28N2O6S — CID 5030997

IUPAC[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H28N2O6S/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/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3
InChIKeyPENKWQQRNWSOOS-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.64
Rot. Bonds8

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

[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate (PubChem CID 5030997) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate
PubChem CID5030997
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H28N2O6S/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/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3
InChIKeyPENKWQQRNWSOOS-UHFFFAOYSA-N
XLogP2.64
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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] 4-methylbenzoate
CID 16521471
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
CID 6035735
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
2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 2318101
[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
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
CID 4816828
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3361666

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate (CID 5030997) is [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate is CCCC(=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] butanoate?
The InChIKey is PENKWQQRNWSOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/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/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate?
[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] butanoate has a molecular weight of 448.54 g/mol, XLogP of 2.64, 8 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] butanoate is sourced from PubChem (CID 5030997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).