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

C33H36Cl3N5O6S — CID 68871580

IUPAC4-[(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
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.Cl
InChIInChI=1S/C33H35Cl2N5O6S.ClH/c1-3-46-27-18-21(2)28(47(43,44)39-14-16-45-17-15-39)19-26(27)32-37-30(22-4-8-24(34)9-5-22)31(23-6-10-25(35)11-7-23)40(32)33(42)38-13-12-36-29(41)20-38;/h4-11,18-19,30-31H,3,12-17,20H2,1-2H3,(H,36,41);1H/t30-,31+;/m0./s1
InChIKeyPPEPQCPPUXHBLR-LBYXUWKHSA-N
MW737.11 g/mol
LogP5.24
Rot. Bonds7

About 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

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 (PubChem CID 68871580) has the molecular formula C33H36Cl3N5O6S and a molecular weight of 737.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID68871580
Molecular FormulaC33H36Cl3N5O6S
Molecular Weight737.11 g/mol
Exact Mass735.15
IUPAC Name4-[(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
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.Cl
InChIInChI=1S/C33H35Cl2N5O6S.ClH/c1-3-46-27-18-21(2)28(47(43,44)39-14-16-45-17-15-39)19-26(27)32-37-30(22-4-8-24(34)9-5-22)31(23-6-10-25(35)11-7-23)40(32)33(42)38-13-12-36-29(41)20-38;/h4-11,18-19,30-31H,3,12-17,20H2,1-2H3,(H,36,41);1H/t30-,31+;/m0./s1
InChIKeyPPEPQCPPUXHBLR-LBYXUWKHSA-N
XLogP5.24
TPSA120.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.11
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methylsulfinylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 11854388
3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 11853372
1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride
CID 67012877
[(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
3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 11856506
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
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68871149
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxyphenyl)-4,5-dihydroimidazol-1-yl]-morpholin-4-ylmethanone
CID 10218494
[(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
4-[2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetyl]piperazin-2-one
CID 59792702
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-fluoro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 68871136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.Cl.
What is the InChIKey of 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?
The InChIKey is PPEPQCPPUXHBLR-LBYXUWKHSA-N. The full InChI is InChI=1S/C33H35Cl2N5O6S.ClH/c1-3-46-27-18-21(2)28(47(43,44)39-14-16-45-17-15-39)19-26(27)32-37-30(22-4-8-24(34)9-5-22)31(23-6-10-25(35)11-7-23)40(32)33(42)38-13-12-36-29(41)20-38;/h4-11,18-19,30-31H,3,12-17,20H2,1-2H3,(H,36,41);1H/t30-,31+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 737.11 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68871580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).