2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C28H40FN3O4S — CID 134143396

IUPAC2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H40FN3O4S/c29-22-6-8-24(9-7-22)37(34,35)32-25(21-4-5-21)19-36-20-26(32)28(12-13-28)18-27(33)31-16-10-23(11-17-31)30-14-2-1-3-15-30/h6-9,21,23,25-26H,1-5,10-20H2/t25-,26+/m0/s1
InChIKeyAZELCZBDDCOJGZ-IZZNHLLZSA-N
MW533.71 g/mol
LogP3.64
Rot. Bonds7

About 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 134143396) has the molecular formula C28H40FN3O4S and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID134143396
Molecular FormulaC28H40FN3O4S
Molecular Weight533.71 g/mol
Exact Mass533.27
IUPAC Name2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H40FN3O4S/c29-22-6-8-24(9-7-22)37(34,35)32-25(21-4-5-21)19-36-20-26(32)28(12-13-28)18-27(33)31-16-10-23(11-17-31)30-14-2-1-3-15-30/h6-9,21,23,25-26H,1-5,10-20H2/t25-,26+/m0/s1
InChIKeyAZELCZBDDCOJGZ-IZZNHLLZSA-N
XLogP3.64
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3-piperidin-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 11635565
2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-[(2S)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methylpiperazin-1-yl]ethanone
CID 134132313
1-(4-acetylpiperazin-1-yl)-2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]ethanone
CID 134133165
2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 134141016
[1-[1-(2-Fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 25649476
[1-(3,4-Difluorophenyl)sulfonylpiperidin-4-yl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55735748
4-fluoro-N-methyl-N-[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-4-oxobutyl]benzenesulfonamide
CID 56218701
[1-(4-Fluorophenyl)sulfonylpiperidin-3-yl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 56218849
[1-(2,5-Difluorophenyl)sulfonylpiperidin-4-yl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 56221765
[1-(2-Fluorophenyl)sulfonylpiperidin-4-yl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 56352539
[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 56352669
[1-(2,5-Difluorophenyl)sulfonylpiperidin-4-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]methanone
CID 56411457

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 134143396) is 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is O=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is AZELCZBDDCOJGZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H40FN3O4S/c29-22-6-8-24(9-7-22)37(34,35)32-25(21-4-5-21)19-36-20-26(32)28(12-13-28)18-27(33)31-16-10-23(11-17-31)30-14-2-1-3-15-30/h6-9,21,23,25-26H,1-5,10-20H2/t25-,26+/m0/s1.
What are the key properties of 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 533.71 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,5R)-5-cyclopropyl-4-(4-fluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 134143396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).