3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate

C25H38ClN3O8S — CID 169209296

IUPAC3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate
SMILESCCC[C@@H]1CN(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)[C@H](C(=O)OCC)CN1C(=O)OCCOC
InChIInChI=1S/C25H38ClN3O8S/c1-4-6-20-17-29(23(24(30)35-5-2)18-28(20)25(31)36-16-15-34-3)38(32,33)27-13-11-22(12-14-27)37-21-9-7-19(26)8-10-21/h7-10,20,22-23H,4-6,11-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyLNHVUGQWDPQAJS-OFNKIYASSA-N
MW576.11 g/mol
LogP2.93
Rot. Bonds11

About 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate

3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate (PubChem CID 169209296) has the molecular formula C25H38ClN3O8S and a molecular weight of 576.11 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate
PubChem CID169209296
Molecular FormulaC25H38ClN3O8S
Molecular Weight576.11 g/mol
Exact Mass575.21
IUPAC Name3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate
SMILESCCC[C@@H]1CN(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)[C@H](C(=O)OCC)CN1C(=O)OCCOC
InChIInChI=1S/C25H38ClN3O8S/c1-4-6-20-17-29(23(24(30)35-5-2)18-28(20)25(31)36-16-15-34-3)38(32,33)27-13-11-22(12-14-27)37-21-9-7-19(26)8-10-21/h7-10,20,22-23H,4-6,11-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyLNHVUGQWDPQAJS-OFNKIYASSA-N
XLogP2.93
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.11
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate
CID 169209252
3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 175945534
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
ethyl 4-(4-formylphenoxy)piperidine-1-carboxylate
CID 18980164
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
ethyl 1-(4-chlorophenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 59342383
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 67169499
(4S)-4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 97141344

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate (CID 169209296) is 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate is CCC[C@@H]1CN(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)[C@H](C(=O)OCC)CN1C(=O)OCCOC.
What is the InChIKey of 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate?
The InChIKey is LNHVUGQWDPQAJS-OFNKIYASSA-N. The full InChI is InChI=1S/C25H38ClN3O8S/c1-4-6-20-17-29(23(24(30)35-5-2)18-28(20)25(31)36-16-15-34-3)38(32,33)27-13-11-22(12-14-27)37-21-9-7-19(26)8-10-21/h7-10,20,22-23H,4-6,11-18H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate?
3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate has a molecular weight of 576.11 g/mol, XLogP of 2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 169209296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).