2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C23H33ClN2O4S — CID 11597977

IUPAC2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC[C@H]3CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN2O4S/c1-2-18-5-3-7-21(26(18)31(29,30)20-10-8-17(24)9-11-20)23(12-13-23)15-22(28)25-14-4-6-19(25)16-27/h8-11,18-19,21,27H,2-7,12-16H2,1H3/t18-,19+,21-/m1/s1
InChIKeyNQXTWVRGKUFRQC-SVFBPWRDSA-N
MW469.05 g/mol
LogP3.82
Rot. Bonds7

About 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 11597977) has the molecular formula C23H33ClN2O4S and a molecular weight of 469.05 g/mol. Its IUPAC name is 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID11597977
Molecular FormulaC23H33ClN2O4S
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC[C@H]3CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN2O4S/c1-2-18-5-3-7-21(26(18)31(29,30)20-10-8-17(24)9-11-20)23(12-13-23)15-22(28)25-14-4-6-19(25)16-27/h8-11,18-19,21,27H,2-7,12-16H2,1H3/t18-,19+,21-/m1/s1
InChIKeyNQXTWVRGKUFRQC-SVFBPWRDSA-N
XLogP3.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.05
LogP ≤ 53.82
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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 11597977) is 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC[C@H]3CO)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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is NQXTWVRGKUFRQC-SVFBPWRDSA-N. The full InChI is InChI=1S/C23H33ClN2O4S/c1-2-18-5-3-7-21(26(18)31(29,30)20-10-8-17(24)9-11-20)23(12-13-23)15-22(28)25-14-4-6-19(25)16-27/h8-11,18-19,21,27H,2-7,12-16H2,1H3/t18-,19+,21-/m1/s1.
What are the key properties of 2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 469.05 g/mol, XLogP of 3.82, 7 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11597977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).