[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

C24H36ClN3O6S — CID 52940664

IUPAC[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC1([C@@H]2COC[C@H](COC(=O)N3CCN(C(C)(C)CO)CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H36ClN3O6S/c1-23(2,17-29)27-12-10-26(11-13-27)22(30)34-15-19-14-33-16-21(24(3)8-9-24)28(19)35(31,32)20-6-4-18(25)5-7-20/h4-7,19,21,29H,8-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyMBQIBPDSTIZHQM-CTNGQTDRSA-N
MW530.09 g/mol
LogP2.42
Rot. Bonds7

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

[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 52940664) has the molecular formula C24H36ClN3O6S and a molecular weight of 530.09 g/mol. Its IUPAC name is [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
PubChem CID52940664
Molecular FormulaC24H36ClN3O6S
Molecular Weight530.09 g/mol
Exact Mass529.20
IUPAC Name[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC1([C@@H]2COC[C@H](COC(=O)N3CCN(C(C)(C)CO)CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H36ClN3O6S/c1-23(2,17-29)27-12-10-26(11-13-27)22(30)34-15-19-14-33-16-21(24(3)8-9-24)28(19)35(31,32)20-6-4-18(25)5-7-20/h4-7,19,21,29H,8-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyMBQIBPDSTIZHQM-CTNGQTDRSA-N
XLogP2.42
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (CID 52940664) is [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is CC1([C@@H]2COC[C@H](COC(=O)N3CCN(C(C)(C)CO)CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The InChIKey is MBQIBPDSTIZHQM-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H36ClN3O6S/c1-23(2,17-29)27-12-10-26(11-13-27)22(30)34-15-19-14-33-16-21(24(3)8-9-24)28(19)35(31,32)20-6-4-18(25)5-7-20/h4-7,19,21,29H,8-17H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 530.09 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(1-methylcyclopropyl)morpholin-3-yl]methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 52940664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).