5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile

C33H37Cl2N5O5S — CID 70985727

About 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile

5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile (PubChem CID 70985727) has the molecular formula C33H37Cl2N5O5S and a molecular weight of 686.66 g/mol. Its IUPAC name is 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile
• PubChem CID: 70985727
• Molecular Formula: C33H37Cl2N5O5S
• Molecular Weight: 686.66 g/mol
• Exact Mass: 685.19
• IUPAC Name: 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile
• SMILES: CCOc1cc(OC)c(C#N)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](C2C=CC(Cl)=CC2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1
• InChI: InChI=1S/C33H37Cl2N5O5S/c1-4-45-29-20-28(44-2)24(21-36)19-27(29)32-37-30(22-5-9-25(34)10-6-22)31(23-7-11-26(35)12-8-23)40(32)33(41)39-15-13-38(14-16-39)17-18-46(3,42)43/h5-7,9-12,19-20,23,30-31H,4,8,13-18H2,1-3H3/t23?,30-,31+/m0/s1
• InChIKey: XUEWZULAUKCIDG-DFVJNAHYSA-N
• XLogP: 5.27
• TPSA: 115.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile?

The IUPAC name of 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile (CID 70985727) is 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile.

What is the SMILES notation for 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile?

The canonical SMILES for 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile is CCOc1cc(OC)c(C#N)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](C2C=CC(Cl)=CC2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1.

What is the InChIKey of 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile?

The InChIKey is XUEWZULAUKCIDG-DFVJNAHYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O5S/c1-4-45-29-20-28(44-2)24(21-36)19-27(29)32-37-30(22-5-9-25(34)10-6-22)31(23-7-11-26(35)12-8-23)40(32)33(41)39-15-13-38(14-16-39)17-18-46(3,42)43/h5-7,9-12,19-20,23,30-31H,4,8,13-18H2,1-3H3/t23?,30-,31+/m0/s1.

What are the key properties of 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile?

5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile has a molecular weight of 686.66 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile is sourced from PubChem (CID 70985727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).