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

C24H25N3O7S — CID 2500449

IUPAC1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H25N3O7S/c1-17-14-21(23(28)16-34-24-9-4-3-8-22(24)27(29)30)18(2)26(17)19-6-5-7-20(15-19)35(31,32)25-10-12-33-13-11-25/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeySYCNOPUPJAJEKJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.28
Rot. Bonds8

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

1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 2500449) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID2500449
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Name1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H25N3O7S/c1-17-14-21(23(28)16-34-24-9-4-3-8-22(24)27(29)30)18(2)26(17)19-6-5-7-20(15-19)35(31,32)25-10-12-33-13-11-25/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeySYCNOPUPJAJEKJ-UHFFFAOYSA-N
XLogP3.28
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 2545955
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 3310796
4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3915317
N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
CID 4848333
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2564498
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 4812084
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
CID 4800672
N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-N,4-dimethylbenzenesulfonamide
CID 16301494
[2-[2,5-Dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3492219
2-[2-[2,5-Dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 16281787
4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide
CID 2078108
N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide
CID 2079174

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone (CID 2500449) is 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is SYCNOPUPJAJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-17-14-21(23(28)16-34-24-9-4-3-8-22(24)27(29)30)18(2)26(17)19-6-5-7-20(15-19)35(31,32)25-10-12-33-13-11-25/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone?
1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 499.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 2500449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).