1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one

C32H46N2O7S2 — CID 68644209

IUPAC1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2CCCC(=O)C2CCCCN2S(=O)(=O)c2c(C)cc(OC)cc2C)c(C)c1
InChIInChI=1S/C32H46N2O7S2/c1-22-18-27(40-5)19-23(2)31(22)42(36,37)33-16-9-7-12-26(33)13-11-15-30(35)29-14-8-10-17-34(29)43(38,39)32-24(3)20-28(41-6)21-25(32)4/h18-21,26,29H,7-17H2,1-6H3
InChIKeyQWJBFNFSLIKZCF-UHFFFAOYSA-N
MW634.86 g/mol
LogP5.46
Rot. Bonds11

About 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one

1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one (PubChem CID 68644209) has the molecular formula C32H46N2O7S2 and a molecular weight of 634.86 g/mol. Its IUPAC name is 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one.

Molecular Properties

Compound Name1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
PubChem CID68644209
Molecular FormulaC32H46N2O7S2
Molecular Weight634.86 g/mol
Exact Mass634.27
IUPAC Name1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2CCCC(=O)C2CCCCN2S(=O)(=O)c2c(C)cc(OC)cc2C)c(C)c1
InChIInChI=1S/C32H46N2O7S2/c1-22-18-27(40-5)19-23(2)31(22)42(36,37)33-16-9-7-12-26(33)13-11-15-30(35)29-14-8-10-17-34(29)43(38,39)32-24(3)20-28(41-6)21-25(32)4/h18-21,26,29H,7-17H2,1-6H3
InChIKeyQWJBFNFSLIKZCF-UHFFFAOYSA-N
XLogP5.46
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one with MolForge

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Related Compounds

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285973
methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate
CID 67316486
(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
CID 66754987
4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid
CID 139020353
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755
1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 59367777
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one?
The IUPAC name of 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one (CID 68644209) is 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one.
What is the SMILES notation for 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one?
The canonical SMILES for 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one is COc1cc(C)c(S(=O)(=O)N2CCCCC2CCCC(=O)C2CCCCN2S(=O)(=O)c2c(C)cc(OC)cc2C)c(C)c1.
What is the InChIKey of 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one?
The InChIKey is QWJBFNFSLIKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O7S2/c1-22-18-27(40-5)19-23(2)31(22)42(36,37)33-16-9-7-12-26(33)13-11-15-30(35)29-14-8-10-17-34(29)43(38,39)32-24(3)20-28(41-6)21-25(32)4/h18-21,26,29H,7-17H2,1-6H3.
What are the key properties of 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one?
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one has a molecular weight of 634.86 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one is sourced from PubChem (CID 68644209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).