[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C36H45Cl2N5O7S2 — CID 69467254

IUPAC[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCOc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1C1(C(=O)N2CCN(S(=O)(=O)CC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C36H45Cl2N5O7S2/c1-4-50-30-24-31(49-3)32(52(47,48)43-17-7-6-8-18-43)23-29(30)36(35(44)41-19-21-42(22-20-41)51(45,46)5-2)39-33(25-9-13-27(37)14-10-25)34(40-36)26-11-15-28(38)16-12-26/h9-16,23-24,33-34,39-40H,4-8,17-22H2,1-3H3/t33-,34+,36?
InChIKeyHMRPEIJMGXIKSU-LUYFRYOTSA-N
MW794.82 g/mol
LogP4.90
Rot. Bonds11

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 69467254) has the molecular formula C36H45Cl2N5O7S2 and a molecular weight of 794.82 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID69467254
Molecular FormulaC36H45Cl2N5O7S2
Molecular Weight794.82 g/mol
Exact Mass793.21
IUPAC Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCOc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1C1(C(=O)N2CCN(S(=O)(=O)CC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C36H45Cl2N5O7S2/c1-4-50-30-24-31(49-3)32(52(47,48)43-17-7-6-8-18-43)23-29(30)36(35(44)41-19-21-42(22-20-41)51(45,46)5-2)39-33(25-9-13-27(37)14-10-25)34(40-36)26-11-15-28(38)16-12-26/h9-16,23-24,33-34,39-40H,4-8,17-22H2,1-3H3/t33-,34+,36?
InChIKeyHMRPEIJMGXIKSU-LUYFRYOTSA-N
XLogP4.90
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.82
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(4R,5S)-2-(4-chloro-2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69466831
[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 69465259
2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde
CID 87845997
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-fluoro-5-morpholin-4-ylsulfonylphenyl)imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69468373
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 87887389
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 87845072
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 87845338
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 87843281
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride
CID 67012490
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide
CID 87845957
4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one
CID 69469315

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 69467254) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCOc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1C1(C(=O)N2CCN(S(=O)(=O)CC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HMRPEIJMGXIKSU-LUYFRYOTSA-N. The full InChI is InChI=1S/C36H45Cl2N5O7S2/c1-4-50-30-24-31(49-3)32(52(47,48)43-17-7-6-8-18-43)23-29(30)36(35(44)41-19-21-42(22-20-41)51(45,46)5-2)39-33(25-9-13-27(37)14-10-25)34(40-36)26-11-15-28(38)16-12-26/h9-16,23-24,33-34,39-40H,4-8,17-22H2,1-3H3/t33-,34+,36?.
What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 794.82 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 69467254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).