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

C24H18BrCl2NO4S — CID 58360984

IUPAC(2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(Cl)cc2)C1c1cccc(Cl)c1
InChIInChI=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
InChIKeyHRLIWGPUCQZBBW-NQCNTLBGSA-N
MW567.29 g/mol
LogP6.64
Rot. Bonds5

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 CID58360984
Molecular FormulaC24H18BrCl2NO4S
Molecular Weight567.29 g/mol
Exact Mass564.95
IUPAC Name(2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(Cl)cc2)C1c1cccc(Cl)c1
InChIInChI=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
InChIKeyHRLIWGPUCQZBBW-NQCNTLBGSA-N
XLogP6.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.29
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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).