2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone

C26H39ClN2O4S — CID 11649179

IUPAC2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
SMILESCCCC1(O)CCN(C(=O)CC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C26H39ClN2O4S/c1-3-12-26(31)15-17-28(18-16-26)24(30)19-25(13-14-25)23-7-5-6-21(4-2)29(23)34(32,33)22-10-8-20(27)9-11-22/h8-11,21,23,31H,3-7,12-19H2,1-2H3/t21-,23-/m1/s1
InChIKeyAKVYSQCDHUSFGD-FYYLOGMGSA-N
MW511.13 g/mol
LogP4.99
Rot. Bonds8

About 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone

2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone (PubChem CID 11649179) has the molecular formula C26H39ClN2O4S and a molecular weight of 511.13 g/mol. Its IUPAC name is 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
PubChem CID11649179
Molecular FormulaC26H39ClN2O4S
Molecular Weight511.13 g/mol
Exact Mass510.23
IUPAC Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone
SMILESCCCC1(O)CCN(C(=O)CC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C26H39ClN2O4S/c1-3-12-26(31)15-17-28(18-16-26)24(30)19-25(13-14-25)23-7-5-6-21(4-2)29(23)34(32,33)22-10-8-20(27)9-11-22/h8-11,21,23,31H,3-7,12-19H2,1-2H3/t21-,23-/m1/s1
InChIKeyAKVYSQCDHUSFGD-FYYLOGMGSA-N
XLogP4.99
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.13
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone (CID 11649179) is 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone is CCCC1(O)CCN(C(=O)CC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone?
The InChIKey is AKVYSQCDHUSFGD-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H39ClN2O4S/c1-3-12-26(31)15-17-28(18-16-26)24(30)19-25(13-14-25)23-7-5-6-21(4-2)29(23)34(32,33)22-10-8-20(27)9-11-22/h8-11,21,23,31H,3-7,12-19H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone?
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone has a molecular weight of 511.13 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-(4-hydroxy-4-propylpiperidin-1-yl)ethanone is sourced from PubChem (CID 11649179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).