1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

C21H25N3O6S — CID 3310796

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N3O6S/c1-4-9-23-15(2)12-18(16(23)3)20(25)14-30-21-8-7-17(13-19(21)24(26)27)31(28,29)22-10-5-6-11-22/h4,7-8,12-13H,1,5-6,9-11,14H2,2-3H3
InChIKeyQKGSMWXGEAPHLC-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.25
Rot. Bonds9

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 3310796) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
PubChem CID3310796
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N3O6S/c1-4-9-23-15(2)12-18(16(23)3)20(25)14-30-21-8-7-17(13-19(21)24(26)27)31(28,29)22-10-5-6-11-22/h4,7-8,12-13H,1,5-6,9-11,14H2,2-3H3
InChIKeyQKGSMWXGEAPHLC-UHFFFAOYSA-N
XLogP3.25
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3915317
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-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500449
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
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
1-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2566357
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626879
2-(5-Fluoro-2-nitrophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2648800

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (CID 3310796) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is C=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is QKGSMWXGEAPHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-9-23-15(2)12-18(16(23)3)20(25)14-30-21-8-7-17(13-19(21)24(26)27)31(28,29)22-10-5-6-11-22/h4,7-8,12-13H,1,5-6,9-11,14H2,2-3H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 447.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 3310796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).