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

C35H43ClIN5O6S2 — CID 70986034

About 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

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 (PubChem CID 70986034) has the molecular formula C35H43ClIN5O6S2 and a molecular weight of 856.25 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70986034
• Molecular Formula: C35H43ClIN5O6S2
• Molecular Weight: 856.25 g/mol
• Exact Mass: 855.14
• IUPAC Name: 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
• SMILES: CCOc1cc(Cl)c(S(=O)(=O)NC(C)C)cc1C1=N[C@@H](c2ccc(C)cc2)[C@@H](c2ccc(I)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1
• InChI: InChI=1S/C35H43ClIN5O6S2/c1-6-48-30-22-29(36)31(50(46,47)39-23(2)3)21-28(30)34-38-32(25-9-7-24(4)8-10-25)33(26-11-13-27(37)14-12-26)42(34)35(43)41-17-15-40(16-18-41)19-20-49(5,44)45/h7-14,21-23,32-33,39H,6,15-20H2,1-5H3/t32-,33+/m0/s1
• InChIKey: ATQCWEUZFHGULZ-JHOUSYSJSA-N
• XLogP: 5.67
• TPSA: 128.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.25
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOc1cc(Cl)c(S(=O)(=O)NC(C)C)cc1C1=N[C@@H](c2ccc(C)cc2)[C@@H](c2ccc(I)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1.

What is the InChIKey of 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?

The InChIKey is ATQCWEUZFHGULZ-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H43ClIN5O6S2/c1-6-48-30-22-29(36)31(50(46,47)39-23(2)3)21-28(30)34-38-32(25-9-7-24(4)8-10-25)33(26-11-13-27(37)14-12-26)42(34)35(43)41-17-15-40(16-18-41)19-20-49(5,44)45/h7-14,21-23,32-33,39H,6,15-20H2,1-5H3/t32-,33+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 856.25 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70986034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).