5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride

C35H40Cl3N5O6S2 — CID 87607249

About 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride

5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 87607249) has the molecular formula C35H40Cl3N5O6S2 and a molecular weight of 797.23 g/mol. Its IUPAC name is 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride
• PubChem CID: 87607249
• Molecular Formula: C35H40Cl3N5O6S2
• Molecular Weight: 797.23 g/mol
• Exact Mass: 795.15
• IUPAC Name: 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride
• SMILES: C#Cc1cc(OCC)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1S(=O)(=O)N(C)C.Cl
• InChI: InChI=1S/C35H39Cl2N5O6S2.ClH/c1-6-24-22-30(48-7-2)29(23-31(24)50(46,47)39(3)4)34-38-32(25-8-12-27(36)13-9-25)33(26-10-14-28(37)15-11-26)42(34)35(43)41-18-16-40(17-19-41)20-21-49(5,44)45;/h1,8-15,22-23,32-33H,7,16-21H2,2-5H3;1H/t32-,33+;/m0./s1
• InChIKey: UUFWYRCXKGOSPR-XWIRJDCTSA-N
• XLogP: 5.37
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.23
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride?

The IUPAC name of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 87607249) is 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride.

What is the SMILES notation for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride?

The canonical SMILES for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride is C#Cc1cc(OCC)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1S(=O)(=O)N(C)C.Cl.

What is the InChIKey of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride?

The InChIKey is UUFWYRCXKGOSPR-XWIRJDCTSA-N. The full InChI is InChI=1S/C35H39Cl2N5O6S2.ClH/c1-6-24-22-30(48-7-2)29(23-31(24)50(46,47)39(3)4)34-38-32(25-8-12-27(36)13-9-25)33(26-10-14-28(37)15-11-26)42(34)35(43)41-18-16-40(17-19-41)20-21-49(5,44)45;/h1,8-15,22-23,32-33H,7,16-21H2,2-5H3;1H/t32-,33+;/m0./s1.

What are the key properties of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride?

5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 797.23 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 87607249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).