[(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

C35H40Cl3N5O6S2 — CID 11679474

IUPAC[(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
SMILESCCOc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C35H40Cl3N5O6S2/c1-3-49-30-23-29(38)31(51(47,48)42-14-4-5-15-42)22-28(30)34-39-32(24-6-10-26(36)11-7-24)33(25-8-12-27(37)13-9-25)43(34)35(44)41-18-16-40(17-19-41)20-21-50(2,45)46/h6-13,22-23,32-33H,3-5,14-21H2,1-2H3/t32-,33+/m0/s1
InChIKeyQUNKBKNFZHLFOZ-JHOUSYSJSA-N
MW797.23 g/mol
LogP6.16
Rot. Bonds10

About [(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

[(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 (PubChem CID 11679474) has the molecular formula C35H40Cl3N5O6S2 and a molecular weight of 797.23 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11679474
Molecular FormulaC35H40Cl3N5O6S2
Molecular Weight797.23 g/mol
Exact Mass795.15
IUPAC Name[(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
SMILESCCOc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C35H40Cl3N5O6S2/c1-3-49-30-23-29(38)31(51(47,48)42-14-4-5-15-42)22-28(30)34-39-32(24-6-10-26(36)11-7-24)33(25-8-12-27(37)13-9-25)43(34)35(44)41-18-16-40(17-19-41)20-21-50(2,45)46/h6-13,22-23,32-33H,3-5,14-21H2,1-2H3/t32-,33+/m0/s1
InChIKeyQUNKBKNFZHLFOZ-JHOUSYSJSA-N
XLogP6.16
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.23
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
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
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
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
[(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-[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-[(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
[(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
[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylpyrimidin-5-yl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 68579472
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
[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of [(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?
The InChIKey is QUNKBKNFZHLFOZ-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H40Cl3N5O6S2/c1-3-49-30-23-29(38)31(51(47,48)42-14-4-5-15-42)22-28(30)34-39-32(24-6-10-26(36)11-7-24)33(25-8-12-27(37)13-9-25)43(34)35(44)41-18-16-40(17-19-41)20-21-50(2,45)46/h6-13,22-23,32-33H,3-5,14-21H2,1-2H3/t32-,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 797.23 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11679474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).