4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide

C27H30ClIN4O3S — CID 70841369

About 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide

4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 70841369) has the molecular formula C27H30ClIN4O3S and a molecular weight of 652.99 g/mol. Its IUPAC name is 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 70841369
• Molecular Formula: C27H30ClIN4O3S
• Molecular Weight: 652.99 g/mol
• Exact Mass: 652.08
• IUPAC Name: 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide
• SMILES: CC(C)NS(=O)(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCc5nc[nH]c5C4)C3=O)c(I)c2)cc1
• InChI: InChI=1S/C27H30ClIN4O3S/c1-16(2)32-37(35,36)21-6-3-17(4-7-21)19-12-23(28)22(24(29)13-19)11-18-9-10-33(27(18)34)20-5-8-25-26(14-20)31-15-30-25/h3-4,6-7,12-13,15-16,18,20,32H,5,8-11,14H2,1-2H3,(H,30,31)/t18-,20?/m0/s1
• InChIKey: KFCDTVXBMNCKNC-LROBGIAVSA-N
• XLogP: 4.97
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.99
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide (CID 70841369) is 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCc5nc[nH]c5C4)C3=O)c(I)c2)cc1.

What is the InChIKey of 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is KFCDTVXBMNCKNC-LROBGIAVSA-N. The full InChI is InChI=1S/C27H30ClIN4O3S/c1-16(2)32-37(35,36)21-6-3-17(4-7-21)19-12-23(28)22(24(29)13-19)11-18-9-10-33(27(18)34)20-5-8-25-26(14-20)31-15-30-25/h3-4,6-7,12-13,15-16,18,20,32H,5,8-11,14H2,1-2H3,(H,30,31)/t18-,20?/m0/s1.

What are the key properties of 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide?

4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 652.99 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 70841369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).