[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

C28H32ClN3O6S — CID 87695160

About [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 87695160) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
• PubChem CID: 87695160
• Molecular Formula: C28H32ClN3O6S
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.17
• IUPAC Name: [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
• SMILES: CC(C)Cc1cc(-c2ccc(CCN(C[C@H](O)c3ccc(Cl)nc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C28H32ClN3O6S/c1-18(2)14-23-15-21(8-10-24(23)27(34)31-39(3,37)38)20-6-4-19(5-7-20)12-13-32(28(35)36)17-25(33)22-9-11-26(29)30-16-22/h4-11,15-16,18,25,33H,12-14,17H2,1-3H3,(H,31,34)(H,35,36)/t25-/m0/s1
• InChIKey: KQKAJXZWJPBRIS-VWLOTQADSA-N
• XLogP: 4.55
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

The IUPAC name of [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (CID 87695160) is [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

What is the SMILES notation for [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

The canonical SMILES for [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is CC(C)Cc1cc(-c2ccc(CCN(C[C@H](O)c3ccc(Cl)nc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O.

What is the InChIKey of [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

The InChIKey is KQKAJXZWJPBRIS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-18(2)14-23-15-21(8-10-24(23)27(34)31-39(3,37)38)20-6-4-19(5-7-20)12-13-32(28(35)36)17-25(33)22-9-11-26(29)30-16-22/h4-11,15-16,18,25,33H,12-14,17H2,1-3H3,(H,31,34)(H,35,36)/t25-/m0/s1.

What are the key properties of [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 574.10 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 87695160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).