3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid

C37H35ClN2O6S — CID 87968490

About 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid

3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid (PubChem CID 87968490) has the molecular formula C37H35ClN2O6S and a molecular weight of 671.22 g/mol. Its IUPAC name is 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid
• PubChem CID: 87968490
• Molecular Formula: C37H35ClN2O6S
• Molecular Weight: 671.22 g/mol
• Exact Mass: 670.19
• IUPAC Name: 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid
• SMILES: Cc1cc(C(=O)O)c(OCc2ccccc2)c(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)nc3)cc2)c1
• InChI: InChI=1S/C37H35ClN2O6S/c1-26-20-32(37(42)43)36(46-25-29-10-6-3-7-11-29)34(21-26)47(44,45)31-15-12-27(13-16-31)18-19-40(23-28-8-4-2-5-9-28)24-33(41)30-14-17-35(38)39-22-30/h2-17,20-22,33,41H,18-19,23-25H2,1H3,(H,42,43)/t33-/m0/s1
• InChIKey: DZXJMJNMKXSWSU-XIFFEERXSA-N
• XLogP: 6.93
• TPSA: 117.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.22
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?

The IUPAC name of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid (CID 87968490) is 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid.

What is the SMILES notation for 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?

The canonical SMILES for 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid is Cc1cc(C(=O)O)c(OCc2ccccc2)c(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)nc3)cc2)c1.

What is the InChIKey of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?

The InChIKey is DZXJMJNMKXSWSU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H35ClN2O6S/c1-26-20-32(37(42)43)36(46-25-29-10-6-3-7-11-29)34(21-26)47(44,45)31-15-12-27(13-16-31)18-19-40(23-28-8-4-2-5-9-28)24-33(41)30-14-17-35(38)39-22-30/h2-17,20-22,33,41H,18-19,23-25H2,1H3,(H,42,43)/t33-/m0/s1.

What are the key properties of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?

3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid has a molecular weight of 671.22 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 87968490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).