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]benzenesulfonamide

C32H37ClIN5O6S2 — CID 70985910

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]benzenesulfonamide

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]benzenesulfonamide (PubChem CID 70985910) has the molecular formula C32H37ClIN5O6S2 and a molecular weight of 814.17 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]benzenesulfonamide.

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]benzenesulfonamide
• PubChem CID: 70985910
• Molecular Formula: C32H37ClIN5O6S2
• Molecular Weight: 814.17 g/mol
• Exact Mass: 813.09
• 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]benzenesulfonamide
• SMILES: CCOc1cc(Cl)c(S(N)(=O)=O)cc1C1=N[C@@H](c2ccc(C)cc2)[C@@H](c2ccc(I)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1
• InChI: InChI=1S/C32H37ClIN5O6S2/c1-4-45-27-20-26(33)28(47(35,43)44)19-25(27)31-36-29(22-7-5-21(2)6-8-22)30(23-9-11-24(34)12-10-23)39(31)32(40)38-15-13-37(14-16-38)17-18-46(3,41)42/h5-12,19-20,29-30H,4,13-18H2,1-3H3,(H2,35,43,44)/t29-,30+/m0/s1
• InChIKey: GHCGAVMUGMKYOR-XZWHSSHBSA-N
• XLogP: 4.63
• TPSA: 142.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	814.17
LogP ≤ 5	4.63
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]benzenesulfonamide?

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]benzenesulfonamide (CID 70985910) 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]benzenesulfonamide.

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]benzenesulfonamide?

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]benzenesulfonamide is CCOc1cc(Cl)c(S(N)(=O)=O)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]benzenesulfonamide?

The InChIKey is GHCGAVMUGMKYOR-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H37ClIN5O6S2/c1-4-45-27-20-26(33)28(47(35,43)44)19-25(27)31-36-29(22-7-5-21(2)6-8-22)30(23-9-11-24(34)12-10-23)39(31)32(40)38-15-13-37(14-16-38)17-18-46(3,41)42/h5-12,19-20,29-30H,4,13-18H2,1-3H3,(H2,35,43,44)/t29-,30+/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]benzenesulfonamide?

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]benzenesulfonamide has a molecular weight of 814.17 g/mol, XLogP of 4.63, 9 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]benzenesulfonamide is sourced from PubChem (CID 70985910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).