[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

C25H36ClN3O6S — CID 11685301

IUPAC[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(CO)N1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H36ClN3O6S/c1-24(2,17-30)28-13-11-27(12-14-28)23(31)35-25(9-10-25)22-16-34-15-21(18-3-4-18)29(22)36(32,33)20-7-5-19(26)6-8-20/h5-8,18,21-22,30H,3-4,9-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyMVDTZERXGMVEJL-FCHUYYIVSA-N
MW542.10 g/mol
LogP2.57
Rot. Bonds7

About [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 11685301) has the molecular formula C25H36ClN3O6S and a molecular weight of 542.10 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
PubChem CID11685301
Molecular FormulaC25H36ClN3O6S
Molecular Weight542.10 g/mol
Exact Mass541.20
IUPAC Name[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(CO)N1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H36ClN3O6S/c1-24(2,17-30)28-13-11-27(12-14-28)23(31)35-25(9-10-25)22-16-34-15-21(18-3-4-18)29(22)36(32,33)20-7-5-19(26)6-8-20/h5-8,18,21-22,30H,3-4,9-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyMVDTZERXGMVEJL-FCHUYYIVSA-N
XLogP2.57
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (CID 11685301) is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is CC(C)(CO)N1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The InChIKey is MVDTZERXGMVEJL-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H36ClN3O6S/c1-24(2,17-30)28-13-11-27(12-14-28)23(31)35-25(9-10-25)22-16-34-15-21(18-3-4-18)29(22)36(32,33)20-7-5-19(26)6-8-20/h5-8,18,21-22,30H,3-4,9-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 542.10 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 11685301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).