1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

C22H29N3O7S — CID 4841764

IUPAC1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCOCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C22H29N3O7S/c1-16-13-19(17(2)24(16)11-6-12-31-3)21(26)15-32-22-8-7-18(14-20(22)25(27)28)33(29,30)23-9-4-5-10-23/h7-8,13-14H,4-6,9-12,15H2,1-3H3
InChIKeyJDXJPKXHTVGEEX-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.10
Rot. Bonds11

About 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 4841764) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
PubChem CID4841764
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCOCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C22H29N3O7S/c1-16-13-19(17(2)24(16)11-6-12-31-3)21(26)15-32-22-8-7-18(14-20(22)25(27)28)33(29,30)23-9-4-5-10-23/h7-8,13-14H,4-6,9-12,15H2,1-3H3
InChIKeyJDXJPKXHTVGEEX-UHFFFAOYSA-N
XLogP3.10
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
CID 4816828
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4532273
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 32549977
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4033289
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595413
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528
2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3308102
1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4844076
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (CID 4841764) is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is COCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is JDXJPKXHTVGEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-16-13-19(17(2)24(16)11-6-12-31-3)21(26)15-32-22-8-7-18(14-20(22)25(27)28)33(29,30)23-9-4-5-10-23/h7-8,13-14H,4-6,9-12,15H2,1-3H3.
What are the key properties of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 479.56 g/mol, XLogP of 3.10, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 4841764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).