[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

C38H47Cl2N5O6S2 — CID 68870318

IUPAC[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C38H47Cl2N5O6S2/c1-4-51-33-25-27(2)34(53(49,50)44-18-6-5-7-19-44)26-32(33)37-41-35(28-9-13-30(39)14-10-28)36(29-11-15-31(40)16-12-29)45(37)38(46)43-22-20-42(21-23-43)17-8-24-52(3,47)48/h9-16,25-26,35-36H,4-8,17-24H2,1-3H3/t35-,36+/m0/s1
InChIKeyBRHFQKWUDOABPQ-MPQUPPDSSA-N
MW804.86 g/mol
LogP6.59
Rot. Bonds11

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 68870318) has the molecular formula C38H47Cl2N5O6S2 and a molecular weight of 804.86 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
PubChem CID68870318
Molecular FormulaC38H47Cl2N5O6S2
Molecular Weight804.86 g/mol
Exact Mass803.23
IUPAC Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C38H47Cl2N5O6S2/c1-4-51-33-25-27(2)34(53(49,50)44-18-6-5-7-19-44)26-32(33)37-41-35(28-9-13-30(39)14-10-28)36(29-11-15-31(40)16-12-29)45(37)38(46)43-22-20-42(21-23-43)17-8-24-52(3,47)48/h9-16,25-26,35-36H,4-8,17-24H2,1-3H3/t35-,36+/m0/s1
InChIKeyBRHFQKWUDOABPQ-MPQUPPDSSA-N
XLogP6.59
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(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-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68869795
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-3-ethoxyphenyl]-2-methylpropanenitrile;methane
CID 162175741
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfinylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69465855
2-[4-[(5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 70985722
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 87607249
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 87608288
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride
CID 158084585
2-chloro-4-ethoxy-5-[(4S,5R)-5-(4-iodophenyl)-4-(4-methylphenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]benzenesulfonamide
CID 70985910
2-chloro-4-ethoxy-5-[(4S,5R)-5-(4-iodophenyl)-4-(4-methylphenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 70986034
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one;hydrochloride
CID 68871580
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]methanone
CID 59792683

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 68870318) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is CCOc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1.
What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?
The InChIKey is BRHFQKWUDOABPQ-MPQUPPDSSA-N. The full InChI is InChI=1S/C38H47Cl2N5O6S2/c1-4-51-33-25-27(2)34(53(49,50)44-18-6-5-7-19-44)26-32(33)37-41-35(28-9-13-30(39)14-10-28)36(29-11-15-31(40)16-12-29)45(37)38(46)43-22-20-42(21-23-43)17-8-24-52(3,47)48/h9-16,25-26,35-36H,4-8,17-24H2,1-3H3/t35-,36+/m0/s1.
What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 804.86 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68870318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).