2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile

C34H36Cl3N5O4S — CID 11578496

IUPAC2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
SMILESCCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C34H36Cl3N5O4S/c1-5-46-29-20-27(34(3,4)21-38)28(37)19-26(29)32-39-30(22-7-11-24(35)12-8-22)31(23-9-13-25(36)14-10-23)42(32)33(43)40-15-17-41(18-16-40)47(44,45)6-2/h7-14,19-20,30-31H,5-6,15-18H2,1-4H3/t30-,31+/m0/s1
InChIKeyDDIZOBGFEBOFDO-IOWSJCHKSA-N
MW717.12 g/mol
LogP7.48
Rot. Bonds8

About 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile (PubChem CID 11578496) has the molecular formula C34H36Cl3N5O4S and a molecular weight of 717.12 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
PubChem CID11578496
Molecular FormulaC34H36Cl3N5O4S
Molecular Weight717.12 g/mol
Exact Mass715.16
IUPAC Name2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
SMILESCCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C34H36Cl3N5O4S/c1-5-46-29-20-27(34(3,4)21-38)28(37)19-26(29)32-39-30(22-7-11-24(35)12-8-22)31(23-9-13-25(36)14-10-23)42(32)33(43)40-15-17-41(18-16-40)47(44,45)6-2/h7-14,19-20,30-31H,5-6,15-18H2,1-4H3/t30-,31+/m0/s1
InChIKeyDDIZOBGFEBOFDO-IOWSJCHKSA-N
XLogP7.48
TPSA106.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.12
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 68931460
2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
CID 11707502
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
CID 11520552
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile
CID 11855977
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
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-butylsulfonylpiperazin-1-yl)methanone
CID 11354549
3-[4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 11857037
[(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
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
[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 11721745
1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 11707473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile (CID 11578496) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile is CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
The InChIKey is DDIZOBGFEBOFDO-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H36Cl3N5O4S/c1-5-46-29-20-27(34(3,4)21-38)28(37)19-26(29)32-39-30(22-7-11-24(35)12-8-22)31(23-9-13-25(36)14-10-23)42(32)33(43)40-15-17-41(18-16-40)47(44,45)6-2/h7-14,19-20,30-31H,5-6,15-18H2,1-4H3/t30-,31+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile?
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile has a molecular weight of 717.12 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 11578496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).