[(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

C35H43Cl4N5O6S2 — CID 69466831

IUPAC[(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
SMILESCCOc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1C1(C(=O)N2CCN(CCS(C)(=O)=O)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.Cl
InChIInChI=1S/C35H42Cl3N5O6S2.ClH/c1-3-49-30-23-29(38)31(51(47,48)43-14-4-5-15-43)22-28(30)35(34(44)42-18-16-41(17-19-42)20-21-50(2,45)46)39-32(24-6-10-26(36)11-7-24)33(40-35)25-8-12-27(37)13-9-25;/h6-13,22-23,32-33,39-40H,3-5,14-21H2,1-2H3;1H/t32-,33+,35?;
InChIKeyUWSVSGVYELKKEJ-VMUYEMESSA-N
MW835.70 g/mol
LogP5.27
Rot. Bonds11

About [(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

[(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 (PubChem CID 69466831) has the molecular formula C35H43Cl4N5O6S2 and a molecular weight of 835.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69466831
Molecular FormulaC35H43Cl4N5O6S2
Molecular Weight835.70 g/mol
Exact Mass833.14
IUPAC Name[(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
SMILESCCOc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1C1(C(=O)N2CCN(CCS(C)(=O)=O)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.Cl
InChIInChI=1S/C35H42Cl3N5O6S2.ClH/c1-3-49-30-23-29(38)31(51(47,48)43-14-4-5-15-43)22-28(30)35(34(44)42-18-16-41(17-19-42)20-21-50(2,45)46)39-32(24-6-10-26(36)11-7-24)33(40-35)25-8-12-27(37)13-9-25;/h6-13,22-23,32-33,39-40H,3-5,14-21H2,1-2H3;1H/t32-,33+,35?;
InChIKeyUWSVSGVYELKKEJ-VMUYEMESSA-N
XLogP5.27
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 87845971
[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 69465259
[(4S,5R)-2-(4-chloro-2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 11679474
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
2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide
CID 69468497
[(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
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
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
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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1C1(C(=O)N2CCN(CCS(C)(=O)=O)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.Cl.
What is the InChIKey of [(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?
The InChIKey is UWSVSGVYELKKEJ-VMUYEMESSA-N. The full InChI is InChI=1S/C35H42Cl3N5O6S2.ClH/c1-3-49-30-23-29(38)31(51(47,48)43-14-4-5-15-43)22-28(30)35(34(44)42-18-16-41(17-19-42)20-21-50(2,45)46)39-32(24-6-10-26(36)11-7-24)33(40-35)25-8-12-27(37)13-9-25;/h6-13,22-23,32-33,39-40H,3-5,14-21H2,1-2H3;1H/t32-,33+,35?;.
What are the key properties of [(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?
[(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 has a molecular weight of 835.70 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69466831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).