2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone

C23H33ClN2O3S — CID 11546950

IUPAC2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone
SMILESCC[C@@H]1CCC[C@H](C2(CC(=O)N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN2O3S/c1-2-19-7-6-8-21(26(19)30(28,29)20-11-9-18(24)10-12-20)23(13-14-23)17-22(27)25-15-4-3-5-16-25/h9-12,19,21H,2-8,13-17H2,1H3/t19-,21-/m1/s1
InChIKeyQBLLJHIEFPUVNM-TZIWHRDSSA-N
MW453.05 g/mol
LogP4.84
Rot. Bonds6

About 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone

2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone (PubChem CID 11546950) has the molecular formula C23H33ClN2O3S and a molecular weight of 453.05 g/mol. Its IUPAC name is 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone
PubChem CID11546950
Molecular FormulaC23H33ClN2O3S
Molecular Weight453.05 g/mol
Exact Mass452.19
IUPAC Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone
SMILESCC[C@@H]1CCC[C@H](C2(CC(=O)N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN2O3S/c1-2-19-7-6-8-21(26(19)30(28,29)20-11-9-18(24)10-12-20)23(13-14-23)17-22(27)25-15-4-3-5-16-25/h9-12,19,21H,2-8,13-17H2,1H3/t19-,21-/m1/s1
InChIKeyQBLLJHIEFPUVNM-TZIWHRDSSA-N
XLogP4.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.05
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-piperidin-1-ylethanone?
The IUPAC name of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone (CID 11546950) is 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone is CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone?
The InChIKey is QBLLJHIEFPUVNM-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H33ClN2O3S/c1-2-19-7-6-8-21(26(19)30(28,29)20-11-9-18(24)10-12-20)23(13-14-23)17-22(27)25-15-4-3-5-16-25/h9-12,19,21H,2-8,13-17H2,1H3/t19-,21-/m1/s1.
What are the key properties of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone?
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-piperidin-1-ylethanone has a molecular weight of 453.05 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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-piperidin-1-ylethanone is sourced from PubChem (CID 11546950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).