2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone

C27H40ClN3O4S — CID 11526691

IUPAC2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
SMILESCC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H40ClN3O4S/c1-26(2,19-32)30-16-14-29(15-17-30)25(33)18-27(12-13-27)24-5-3-4-23(20-6-7-20)31(24)36(34,35)22-10-8-21(28)9-11-22/h8-11,20,23-24,32H,3-7,12-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyBTCOCIJZIJLOOZ-BJKOFHAPSA-N
MW538.15 g/mol
LogP3.75
Rot. Bonds8

About 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone

2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone (PubChem CID 11526691) has the molecular formula C27H40ClN3O4S and a molecular weight of 538.15 g/mol. Its IUPAC name is 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
PubChem CID11526691
Molecular FormulaC27H40ClN3O4S
Molecular Weight538.15 g/mol
Exact Mass537.24
IUPAC Name2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone
SMILESCC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H40ClN3O4S/c1-26(2,19-32)30-16-14-29(15-17-30)25(33)18-27(12-13-27)24-5-3-4-23(20-6-7-20)31(24)36(34,35)22-10-8-21(28)9-11-22/h8-11,20,23-24,32H,3-7,12-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyBTCOCIJZIJLOOZ-BJKOFHAPSA-N
XLogP3.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone (CID 11526691) is 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone is CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone?
The InChIKey is BTCOCIJZIJLOOZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H40ClN3O4S/c1-26(2,19-32)30-16-14-29(15-17-30)25(33)18-27(12-13-27)24-5-3-4-23(20-6-7-20)31(24)36(34,35)22-10-8-21(28)9-11-22/h8-11,20,23-24,32H,3-7,12-19H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone?
2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone has a molecular weight of 538.15 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 11526691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).