5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide

C35H42Cl3N5O6S2 — CID 86720045

About 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide

5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide (PubChem CID 86720045) has the molecular formula C35H42Cl3N5O6S2 and a molecular weight of 799.24 g/mol. Its IUPAC name is 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide
• PubChem CID: 86720045
• Molecular Formula: C35H42Cl3N5O6S2
• Molecular Weight: 799.24 g/mol
• Exact Mass: 797.16
• IUPAC Name: 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide
• SMILES: CC(C)Oc1cc(Cl)c(S(N)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
• InChI: InChI=1S/C35H42Cl3N5O6S2/c1-23(2)49-30-22-29(38)31(51(39,47)48)21-28(30)32-40-34(3,24-7-11-26(36)12-8-24)35(4,25-9-13-27(37)14-10-25)43(32)33(44)42-18-16-41(17-19-42)15-6-20-50(5,45)46/h7-14,21-23H,6,15-20H2,1-5H3,(H2,39,47,48)/t34-,35+/m0/s1
• InChIKey: LXLRELGDUIZHJK-OIDHKYIRSA-N
• XLogP: 6.15
• TPSA: 142.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.24
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide?

The IUPAC name of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide (CID 86720045) is 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide.

What is the SMILES notation for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide?

The canonical SMILES for 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1cc(Cl)c(S(N)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1.

What is the InChIKey of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide?

The InChIKey is LXLRELGDUIZHJK-OIDHKYIRSA-N. The full InChI is InChI=1S/C35H42Cl3N5O6S2/c1-23(2)49-30-22-29(38)31(51(39,47)48)21-28(30)32-40-34(3,24-7-11-26(36)12-8-24)35(4,25-9-13-27(37)14-10-25)43(32)33(44)42-18-16-41(17-19-42)15-6-20-50(5,45)46/h7-14,21-23H,6,15-20H2,1-5H3,(H2,39,47,48)/t34-,35+/m0/s1.

What are the key properties of 5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide?

5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 799.24 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 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)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 86720045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).