ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate

C29H47ClN4O9S — CID 169209252

IUPACethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate
SMILESCC.CC[C@@H]1CN(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)C(C(=O)NOC2CCCCO2)CN1C(=O)OCCOC
InChIInChI=1S/C27H41ClN4O9S.C2H6/c1-3-21-18-32(42(35,36)30-13-11-23(12-14-30)40-22-9-7-20(28)8-10-22)24(19-31(21)27(34)39-17-16-37-2)26(33)29-41-25-6-4-5-15-38-25;1-2/h7-10,21,23-25H,3-6,11-19H2,1-2H3,(H,29,33);1-2H3/t21-,24?,25?;/m1./s1
InChIKeyXGEUGOQZKWACSE-KDPKWQHRSA-N
MW663.23 g/mol
LogP3.58
Rot. Bonds11

About ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate

ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate (PubChem CID 169209252) has the molecular formula C29H47ClN4O9S and a molecular weight of 663.23 g/mol. Its IUPAC name is ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate
PubChem CID169209252
Molecular FormulaC29H47ClN4O9S
Molecular Weight663.23 g/mol
Exact Mass662.28
IUPAC Nameethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate
SMILESCC.CC[C@@H]1CN(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)C(C(=O)NOC2CCCCO2)CN1C(=O)OCCOC
InChIInChI=1S/C27H41ClN4O9S.C2H6/c1-3-21-18-32(42(35,36)30-13-11-23(12-14-30)40-22-9-7-20(28)8-10-22)24(19-31(21)27(34)39-17-16-37-2)26(33)29-41-25-6-4-5-15-38-25;1-2/h7-10,21,23-25H,3-6,11-19H2,1-2H3,(H,29,33);1-2H3/t21-,24?,25?;/m1./s1
InChIKeyXGEUGOQZKWACSE-KDPKWQHRSA-N
XLogP3.58
TPSA136.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate?
The IUPAC name of ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate (CID 169209252) is ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate is CC.CC[C@@H]1CN(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)C(C(=O)NOC2CCCCO2)CN1C(=O)OCCOC.
What is the InChIKey of ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate?
The InChIKey is XGEUGOQZKWACSE-KDPKWQHRSA-N. The full InChI is InChI=1S/C27H41ClN4O9S.C2H6/c1-3-21-18-32(42(35,36)30-13-11-23(12-14-30)40-22-9-7-20(28)8-10-22)24(19-31(21)27(34)39-17-16-37-2)26(33)29-41-25-6-4-5-15-38-25;1-2/h7-10,21,23-25H,3-6,11-19H2,1-2H3,(H,29,33);1-2H3/t21-,24?,25?;/m1./s1.
What are the key properties of ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate?
ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate has a molecular weight of 663.23 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 169209252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).