[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

C39H51Cl2N5O7S2 — CID 70947949

About [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 70947949) has the molecular formula C39H51Cl2N5O7S2 and a molecular weight of 836.90 g/mol. Its IUPAC name is [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• PubChem CID: 70947949
• Molecular Formula: C39H51Cl2N5O7S2
• Molecular Weight: 836.90 g/mol
• Exact Mass: 835.26
• IUPAC Name: [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• SMILES: CCOc1cc(OC)c(S(=O)(=O)N2CCCC2)cc1C1=N[C@@](C)(C2C=CC(Cl)=CC2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
• InChI: InChI=1S/C39H51Cl2N5O7S2/c1-6-53-33-27-34(52-4)35(55(50,51)45-19-7-8-20-45)26-32(33)36-42-38(2,28-10-14-30(40)15-11-28)39(3,29-12-16-31(41)17-13-29)46(36)37(47)44-23-21-43(22-24-44)18-9-25-54(5,48)49/h10,12-17,26-28H,6-9,11,18-25H2,1-5H3/t28?,38-,39+/m0/s1
• InChIKey: CCWRNFCANHBFED-ZFNISDFSSA-N
• XLogP: 6.14
• TPSA: 129.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.90
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 70947949) is [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is CCOc1cc(OC)c(S(=O)(=O)N2CCCC2)cc1C1=N[C@@](C)(C2C=CC(Cl)=CC2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1.

What is the InChIKey of [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The InChIKey is CCWRNFCANHBFED-ZFNISDFSSA-N. The full InChI is InChI=1S/C39H51Cl2N5O7S2/c1-6-53-33-27-34(52-4)35(55(50,51)45-19-7-8-20-45)26-32(33)36-42-38(2,28-10-14-30(40)15-11-28)39(3,29-12-16-31(41)17-13-29)46(36)37(47)44-23-21-43(22-24-44)18-9-25-54(5,48)49/h10,12-17,26-28H,6-9,11,18-25H2,1-5H3/t28?,38-,39+/m0/s1.

What are the key properties of [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 836.90 g/mol, XLogP of 6.14, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70947949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).