1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone

C19H23NO3S — CID 154027719

IUPAC1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
SMILESCCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H23NO3S/c1-5-17-12(2)18(13(3)21)20(4)19(17)14-6-8-15(9-7-14)24(22,23)16-10-11-16/h6-9,16H,5,10-11H2,1-4H3
InChIKeyVTRIIACKXPAYPN-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.70
Rot. Bonds5

About 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone

1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone (PubChem CID 154027719) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
PubChem CID154027719
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
SMILESCCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C19H23NO3S/c1-5-17-12(2)18(13(3)21)20(4)19(17)14-6-8-15(9-7-14)24(22,23)16-10-11-16/h6-9,16H,5,10-11H2,1-4H3
InChIKeyVTRIIACKXPAYPN-UHFFFAOYSA-N
XLogP3.70
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone
CID 135288362
1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
CID 135287283
1-methyl-4-(4-methylphenyl)sulfonylpiperidine
CID 71189168
2-acetyl-5-(4-cyclohexylsulfonylphenyl)-N,3-dimethylimidazole-4-carboxamide
CID 135288158
3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid
CID 67564661
1-tert-butyl-4-cyclopropylsulfonylbenzene
CID 117031985
ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate
CID 59610021
N-(4-ethylphenyl)-4-[4-(furan-2-yl)phenyl]sulfonylpiperidine-1-carboxamide
CID 24730910
ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 90890172
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
4-cyclopropylsulfonylbenzenesulfonyl fluoride
CID 166000908
1-cyclopentylsulfonyl-4-pentylbenzene
CID 173140440

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone (CID 154027719) is 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone is CCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
The InChIKey is VTRIIACKXPAYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-17-12(2)18(13(3)21)20(4)19(17)14-6-8-15(9-7-14)24(22,23)16-10-11-16/h6-9,16H,5,10-11H2,1-4H3.
What are the key properties of 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone has a molecular weight of 345.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone is sourced from PubChem (CID 154027719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).