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

C27H40FN3O5S — CID 134132313

IUPAC2-[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
SMILESC[C@H]1CN(C(C)(C)CO)CCN1C(=O)CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H40FN3O5S/c1-19-15-29(26(2,3)18-32)12-13-30(19)25(33)14-27(10-11-27)24-17-36-16-23(20-4-5-20)31(24)37(34,35)22-8-6-21(28)7-9-22/h6-9,19-20,23-24,32H,4-5,10-18H2,1-3H3/t19-,23-,24+/m0/s1
InChIKeyJSYOZMPSPZQUBM-WDJPJFJCSA-N
MW537.70 g/mol
LogP2.47
Rot. Bonds8

About 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

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 (PubChem CID 134132313) has the molecular formula C27H40FN3O5S and a molecular weight of 537.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134132313
Molecular FormulaC27H40FN3O5S
Molecular Weight537.70 g/mol
Exact Mass537.27
IUPAC Name2-[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
SMILESC[C@H]1CN(C(C)(C)CO)CCN1C(=O)CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H40FN3O5S/c1-19-15-29(26(2,3)18-32)12-13-30(19)25(33)14-27(10-11-27)24-17-36-16-23(20-4-5-20)31(24)37(34,35)22-8-6-21(28)7-9-22/h6-9,19-20,23-24,32H,4-5,10-18H2,1-3H3/t19-,23-,24+/m0/s1
InChIKeyJSYOZMPSPZQUBM-WDJPJFJCSA-N
XLogP2.47
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(C(C)(C)CO)CCN1C(=O)CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is JSYOZMPSPZQUBM-WDJPJFJCSA-N. The full InChI is InChI=1S/C27H40FN3O5S/c1-19-15-29(26(2,3)18-32)12-13-30(19)25(33)14-27(10-11-27)24-17-36-16-23(20-4-5-20)31(24)37(34,35)22-8-6-21(28)7-9-22/h6-9,19-20,23-24,32H,4-5,10-18H2,1-3H3/t19-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 537.70 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(2S)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 134132313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).