2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C26H29ClF2N2O5S — CID 11541304

About 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 11541304) has the molecular formula C26H29ClF2N2O5S and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• PubChem CID: 11541304
• Molecular Formula: C26H29ClF2N2O5S
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• SMILES: O=C(C(O)C1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@H](O)C1
• InChI: InChI=1S/C26H29ClF2N2O5S/c27-17-4-6-21(7-5-17)37(35,36)31-22(16-12-18(28)14-19(29)13-16)2-1-3-23(31)26(9-10-26)24(33)25(34)30-11-8-20(32)15-30/h4-7,12-14,20,22-24,32-33H,1-3,8-11,15H2/t20-,22-,23+,24?/m0/s1
• InChIKey: XWASGAAMGQTCKL-CYZPTFMXSA-N
• XLogP: 3.64
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 11541304) is 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is O=C(C(O)C1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@H](O)C1.

What is the InChIKey of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The InChIKey is XWASGAAMGQTCKL-CYZPTFMXSA-N. The full InChI is InChI=1S/C26H29ClF2N2O5S/c27-17-4-6-21(7-5-17)37(35,36)31-22(16-12-18(28)14-19(29)13-16)2-1-3-23(31)26(9-10-26)24(33)25(34)30-11-8-20(32)15-30/h4-7,12-14,20,22-24,32-33H,1-3,8-11,15H2/t20-,22-,23+,24?/m0/s1.

What are the key properties of 2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

2-[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 555.04 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 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-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-2-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11541304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).