(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid

C23H27NO4S — CID 21334176

IUPAC(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid
SMILESCCCC[C@H](C(=O)O)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C23H27NO4S/c1-2-3-9-22(23(25)26)29(27,28)24-16-14-21(15-17-24)20-12-10-19(11-13-20)18-7-5-4-6-8-18/h4-8,10-14,22H,2-3,9,15-17H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyALIDLBSOLFZHLH-JOCHJYFZSA-N
MW413.54 g/mol
LogP4.42
Rot. Bonds8

About (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid

(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid (PubChem CID 21334176) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid
PubChem CID21334176
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid
SMILESCCCC[C@H](C(=O)O)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C23H27NO4S/c1-2-3-9-22(23(25)26)29(27,28)24-16-14-21(15-17-24)20-12-10-19(11-13-20)18-7-5-4-6-8-18/h4-8,10-14,22H,2-3,9,15-17H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyALIDLBSOLFZHLH-JOCHJYFZSA-N
XLogP4.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid?
The IUPAC name of (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid (CID 21334176) is (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid is CCCC[C@H](C(=O)O)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid?
The InChIKey is ALIDLBSOLFZHLH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-2-3-9-22(23(25)26)29(27,28)24-16-14-21(15-17-24)20-12-10-19(11-13-20)18-7-5-4-6-8-18/h4-8,10-14,22H,2-3,9,15-17H2,1H3,(H,25,26)/t22-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid?
(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid has a molecular weight of 413.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid is sourced from PubChem (CID 21334176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).