2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C27H44N4O5S — CID 90757740

IUPAC2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2CCOC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H44N4O5S/c1-21-19-25(35-4)20-22(2)26(21)37(33,34)31-11-6-5-7-24(31)10-18-36-27(32)30-16-14-29(15-17-30)23-8-12-28(3)13-9-23/h19-20,23-24H,5-18H2,1-4H3
InChIKeySQSXBXWVRFCBKJ-UHFFFAOYSA-N
MW536.74 g/mol
LogP3.09
Rot. Bonds7

About 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 90757740) has the molecular formula C27H44N4O5S and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID90757740
Molecular FormulaC27H44N4O5S
Molecular Weight536.74 g/mol
Exact Mass536.30
IUPAC Name2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2CCOC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H44N4O5S/c1-21-19-25(35-4)20-22(2)26(21)37(33,34)31-11-6-5-7-24(31)10-18-36-27(32)30-16-14-29(15-17-30)23-8-12-28(3)13-9-23/h19-20,23-24H,5-18H2,1-4H3
InChIKeySQSXBXWVRFCBKJ-UHFFFAOYSA-N
XLogP3.09
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 59367777
2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
CID 25117246
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938
1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 46207218
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
CID 46205308
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 67454873
2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 46909278
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 90757740) is 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is COc1cc(C)c(S(=O)(=O)N2CCCCC2CCOC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1.
What is the InChIKey of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is SQSXBXWVRFCBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5S/c1-21-19-25(35-4)20-22(2)26(21)37(33,34)31-11-6-5-7-24(31)10-18-36-27(32)30-16-14-29(15-17-30)23-8-12-28(3)13-9-23/h19-20,23-24H,5-18H2,1-4H3.
What are the key properties of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 536.74 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 90757740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).