1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone

C21H28N2O4S — CID 60596973

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
SMILESCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C21H28N2O4S/c1-4-23-16(2)14-20(17(23)3)21(24)15-27-18-8-10-19(11-9-18)28(25,26)22-12-6-5-7-13-22/h8-11,14H,4-7,12-13,15H2,1-3H3
InChIKeyXHEOUGHNYJACLS-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.56
Rot. Bonds7

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 60596973) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
PubChem CID60596973
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
SMILESCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C21H28N2O4S/c1-4-23-16(2)14-20(17(23)3)21(24)15-27-18-8-10-19(11-9-18)28(25,26)22-12-6-5-7-13-22/h8-11,14H,4-7,12-13,15H2,1-3H3
InChIKeyXHEOUGHNYJACLS-UHFFFAOYSA-N
XLogP3.56
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone with MolForge

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595413
N-butan-2-yl-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4695524
1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 25479541
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4841764
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678848
1-(2,5-dimethylthiophen-3-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9332969
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone (CID 60596973) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone is CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is XHEOUGHNYJACLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-23-16(2)14-20(17(23)3)21(24)15-27-18-8-10-19(11-9-18)28(25,26)22-12-6-5-7-13-22/h8-11,14H,4-7,12-13,15H2,1-3H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 404.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 60596973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).