4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

C21H29N3O6S — CID 3915317

IUPAC4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H29N3O6S/c1-6-11-23-15(4)12-18(16(23)5)20(25)14-30-21-10-9-17(13-19(21)24(26)27)31(28,29)22(7-2)8-3/h9-10,12-13H,6-8,11,14H2,1-5H3
InChIKeyOMKFMQYQKWDCSC-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.72
Rot. Bonds11

About 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 3915317) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID3915317
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H29N3O6S/c1-6-11-23-15(4)12-18(16(23)5)20(25)14-30-21-10-9-17(13-19(21)24(26)27)31(28,29)22(7-2)8-3/h9-10,12-13H,6-8,11,14H2,1-5H3
InChIKeyOMKFMQYQKWDCSC-UHFFFAOYSA-N
XLogP3.72
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3-nitrophenoxy)ethanone
CID 4793954
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
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2564498
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-nitrophenoxy)ethanone
CID 2632406
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
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 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 3915317) is 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is CCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is OMKFMQYQKWDCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-6-11-23-15(4)12-18(16(23)5)20(25)14-30-21-10-9-17(13-19(21)24(26)27)31(28,29)22(7-2)8-3/h9-10,12-13H,6-8,11,14H2,1-5H3.
What are the key properties of 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3915317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).