[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C20H23NO5S2 — CID 7604785

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)s1
InChIInChI=1S/C20H23NO5S2/c1-14-12-18(15(2)27-14)19(22)13-26-20(23)16-6-8-17(9-7-16)28(24,25)21-10-4-3-5-11-21/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyVVDRIJAHAQDLIJ-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.58
Rot. Bonds6

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 7604785) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID7604785
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)s1
InChIInChI=1S/C20H23NO5S2/c1-14-12-18(15(2)27-14)19(22)13-26-20(23)16-6-8-17(9-7-16)28(24,25)21-10-4-3-5-11-21/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyVVDRIJAHAQDLIJ-UHFFFAOYSA-N
XLogP3.58
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801031
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2699796
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 7604785) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is VVDRIJAHAQDLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-14-12-18(15(2)27-14)19(22)13-26-20(23)16-6-8-17(9-7-16)28(24,25)21-10-4-3-5-11-21/h6-9,12H,3-5,10-11,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 421.54 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7604785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).