[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone

C24H31NO6S — CID 90589363

IUPAC[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C24H31NO6S/c1-4-29-21-16-18(17-22(30-5-2)23(21)31-6-3)24(26)25-14-12-20(13-15-25)32(27,28)19-10-8-7-9-11-19/h7-11,16-17,20H,4-6,12-15H2,1-3H3
InChIKeyVBNDLCAMFGCIHK-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.96
Rot. Bonds9

About [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone

[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 90589363) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID90589363
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C24H31NO6S/c1-4-29-21-16-18(17-22(30-5-2)23(21)31-6-3)24(26)25-14-12-20(13-15-25)32(27,28)19-10-8-7-9-11-19/h7-11,16-17,20H,4-6,12-15H2,1-3H3
InChIKeyVBNDLCAMFGCIHK-UHFFFAOYSA-N
XLogP3.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
CID 119543739
methyl N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]carbamate
CID 108564110
[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
[4-(triazol-1-yl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121151312
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
2,2-dichloro-N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]acetamide
CID 108564107
1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea
CID 108564112

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone (CID 90589363) is [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cc(OCC)c1OCC.
What is the InChIKey of [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is VBNDLCAMFGCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-4-29-21-16-18(17-22(30-5-2)23(21)31-6-3)24(26)25-14-12-20(13-15-25)32(27,28)19-10-8-7-9-11-19/h7-11,16-17,20H,4-6,12-15H2,1-3H3.
What are the key properties of [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 461.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 90589363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).