(2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C24H18BrCl2NO4S — CID 58360984

About (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 58360984) has the molecular formula C24H18BrCl2NO4S and a molecular weight of 567.29 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 58360984
• Molecular Formula: C24H18BrCl2NO4S
• Molecular Weight: 567.29 g/mol
• Exact Mass: 564.95
• IUPAC Name: (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: O=C(O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(Cl)cc2)C1c1cccc(Cl)c1
• InChI: InChI=1S/C24H18BrCl2NO4S/c25-17-5-1-3-15(13-17)22-12-11-21(24(29)30)23(16-4-2-6-19(27)14-16)28(22)33(31,32)20-9-7-18(26)8-10-20/h1-11,13-14,22-23H,12H2,(H,29,30)/t22-,23?/m0/s1
• InChIKey: HRLIWGPUCQZBBW-NQCNTLBGSA-N
• XLogP: 6.64
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.29
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The IUPAC name of (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 58360984) is (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The canonical SMILES for (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is O=C(O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(Cl)cc2)C1c1cccc(Cl)c1.

What is the InChIKey of (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The InChIKey is HRLIWGPUCQZBBW-NQCNTLBGSA-N. The full InChI is InChI=1S/C24H18BrCl2NO4S/c25-17-5-1-3-15(13-17)22-12-11-21(24(29)30)23(16-4-2-6-19(27)14-16)28(22)33(31,32)20-9-7-18(26)8-10-20/h1-11,13-14,22-23H,12H2,(H,29,30)/t22-,23?/m0/s1.

What are the key properties of (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

(2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 567.29 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 58360984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).