[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

C19H28N2O4S — CID 3162877

IUPAC[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C
InChIInChI=1S/C19H28N2O4S/c1-3-25-18-7-6-17(14-15(18)2)26(23,24)21-12-8-16(9-13-21)19(22)20-10-4-5-11-20/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyASLCWJFZPXGJGX-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.42
Rot. Bonds5

About [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 3162877) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID3162877
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C
InChIInChI=1S/C19H28N2O4S/c1-3-25-18-7-6-17(14-15(18)2)26(23,24)21-12-8-16(9-13-21)19(22)20-10-4-5-11-20/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyASLCWJFZPXGJGX-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
CID 717180
4-methoxy-3-methyl-N-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]benzenesulfonamide
CID 6463582
Ethyl 4-{[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfonyl}-1-piperazinecarboxylate
CID 1092930
N-cyclopropyl-1-[(4-methoxy-3-methylphenyl)sulfonyl]-4-piperidinecarboxamide
CID 1093382
4-methoxy-N,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1243945
4-{[2-Methyl-4-(1-pyrrolidinylsulfonyl)phenoxy]acetyl}morpholine
CID 2226440
2-{4-[(isobutylamino)sulfonyl]-2-methylphenoxy}-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2966547
Ethyl 1-{[2-methyl-4-(1-pyrrolidinylsulfonyl)phenoxy]acetyl}-4-piperidinecarboxylate
CID 2971625
N-cyclohexyl-3-methyl-4-[2-(4-morpholinyl)-2-oxoethoxy]benzenesulfonamide
CID 2981791
[1-(4-Ethoxy-3-methyl-benzenesulfonyl)-piperidin-4-yl]-morpholin-4-yl-methanone
CID 3162879
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 6491893
1-(4-Methoxy-3-methylbenzenesulfonyl)-N-[2-(morpholin-4-YL)ethyl]piperidine-3-carboxamide
CID 6491895

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 3162877) is [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C.
What is the InChIKey of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ASLCWJFZPXGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-3-25-18-7-6-17(14-15(18)2)26(23,24)21-12-8-16(9-13-21)19(22)20-10-4-5-11-20/h6-7,14,16H,3-5,8-13H2,1-2H3.
What are the key properties of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 380.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 3162877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).