2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone

C26H38ClN3O4S — CID 11663646

IUPAC2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)CC2(C3CCCC(C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CCN1CCO
InChIInChI=1S/C26H38ClN3O4S/c1-19-18-29(14-13-28(19)15-16-31)25(32)17-26(11-12-26)24-4-2-3-23(20-5-6-20)30(24)35(33,34)22-9-7-21(27)8-10-22/h7-10,19-20,23-24,31H,2-6,11-18H2,1H3
InChIKeyGFPJJAHIQSTHAX-UHFFFAOYSA-N
MW524.13 g/mol
LogP3.36
Rot. Bonds8

About 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone

2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 11663646) has the molecular formula C26H38ClN3O4S and a molecular weight of 524.13 g/mol. Its IUPAC name is 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID11663646
Molecular FormulaC26H38ClN3O4S
Molecular Weight524.13 g/mol
Exact Mass523.23
IUPAC Name2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)CC2(C3CCCC(C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CCN1CCO
InChIInChI=1S/C26H38ClN3O4S/c1-19-18-29(14-13-28(19)15-16-31)25(32)17-26(11-12-26)24-4-2-3-23(20-5-6-20)30(24)35(33,34)22-9-7-21(27)8-10-22/h7-10,19-20,23-24,31H,2-6,11-18H2,1H3
InChIKeyGFPJJAHIQSTHAX-UHFFFAOYSA-N
XLogP3.36
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.13
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone
CID 11540894
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-methylpiperidin-2-yl]cyclopropyl]-1-morpholin-4-ylethanone
CID 70331736
2-[1-[(4S,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-hydroxypiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 58584490
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
CID 11649179
[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 58850291
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonothioyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
CID 70331533
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetaldehyde
CID 58584523
[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 67346038
2-(3,5-dichlorophenoxy)-1-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 99778261
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850118
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 11526349
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetonitrile
CID 58584556

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone (CID 11663646) is 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone is CC1CN(C(=O)CC2(C3CCCC(C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CCN1CCO.
What is the InChIKey of 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is GFPJJAHIQSTHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O4S/c1-19-18-29(14-13-28(19)15-16-31)25(32)17-26(11-12-26)24-4-2-3-23(20-5-6-20)30(24)35(33,34)22-9-7-21(27)8-10-22/h7-10,19-20,23-24,31H,2-6,11-18H2,1H3.
What are the key properties of 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone?
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 524.13 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11663646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).