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

C27H44N4O5S — CID 25117246

IUPAC2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCC1(C2CCCCN2S(=O)(=O)c2c(C)cc(OC)cc2C)CN(C2CCN(C)CC2)CCN1C(=O)O
InChIInChI=1S/C27H44N4O5S/c1-6-27(19-29(15-16-30(27)26(32)33)22-10-13-28(4)14-11-22)24-9-7-8-12-31(24)37(34,35)25-20(2)17-23(36-5)18-21(25)3/h17-18,22,24H,6-16,19H2,1-5H3,(H,32,33)
InChIKeyDIEAMHYTNOAMJU-UHFFFAOYSA-N
MW536.74 g/mol
LogP3.39
Rot. Bonds6

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

2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 25117246) has the molecular formula C27H44N4O5S and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
PubChem CID25117246
Molecular FormulaC27H44N4O5S
Molecular Weight536.74 g/mol
Exact Mass536.30
IUPAC Name2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCC1(C2CCCCN2S(=O)(=O)c2c(C)cc(OC)cc2C)CN(C2CCN(C)CC2)CCN1C(=O)O
InChIInChI=1S/C27H44N4O5S/c1-6-27(19-29(15-16-30(27)26(32)33)22-10-13-28(4)14-11-22)24-9-7-8-12-31(24)37(34,35)25-20(2)17-23(36-5)18-21(25)3/h17-18,22,24H,6-16,19H2,1-5H3,(H,32,33)
InChIKeyDIEAMHYTNOAMJU-UHFFFAOYSA-N
XLogP3.39
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740
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]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 46207218
1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 46909277
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938
1-cyclopropyl-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine
CID 110708600
(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
CID 66754987
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
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-[[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
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
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-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (CID 25117246) is 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is CCC1(C2CCCCN2S(=O)(=O)c2c(C)cc(OC)cc2C)CN(C2CCN(C)CC2)CCN1C(=O)O.
What is the InChIKey of 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is DIEAMHYTNOAMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5S/c1-6-27(19-29(15-16-30(27)26(32)33)22-10-13-28(4)14-11-22)24-9-7-8-12-31(24)37(34,35)25-20(2)17-23(36-5)18-21(25)3/h17-18,22,24H,6-16,19H2,1-5H3,(H,32,33).
What are the key properties of 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 536.74 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 25117246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).