1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone

C15H19NO4S — CID 15329485

IUPAC1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone
SMILESCCOC1CC=C(C(C)=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-4-20-15-10-9-14(12(3)17)16(15)21(18,19)13-7-5-11(2)6-8-13/h5-9,15H,4,10H2,1-3H3
InChIKeyMUZSYWCCNGOCNX-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.22
Rot. Bonds5

About 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone

1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone (PubChem CID 15329485) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone
PubChem CID15329485
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone
SMILESCCOC1CC=C(C(C)=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-4-20-15-10-9-14(12(3)17)16(15)21(18,19)13-7-5-11(2)6-8-13/h5-9,15H,4,10H2,1-3H3
InChIKeyMUZSYWCCNGOCNX-UHFFFAOYSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate
CID 10860730
[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]-trimethylstannane
CID 10551253
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 10904713
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one
CID 102591981
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone?
The IUPAC name of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone (CID 15329485) is 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone?
The canonical SMILES for 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone is CCOC1CC=C(C(C)=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone?
The InChIKey is MUZSYWCCNGOCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-20-15-10-9-14(12(3)17)16(15)21(18,19)13-7-5-11(2)6-8-13/h5-9,15H,4,10H2,1-3H3.
What are the key properties of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone?
1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone has a molecular weight of 309.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone is sourced from PubChem (CID 15329485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).