4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid

C32H26N2O5S — CID 139943896

IUPAC4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H26N2O5S/c35-32(36)28-14-12-27(13-15-28)26-10-8-24(9-11-26)22-34(23-25-5-4-20-33-21-25)40(37,38)31-18-16-30(17-19-31)39-29-6-2-1-3-7-29/h1-21H,22-23H2,(H,35,36)
InChIKeyJODLAUSYBZJAHU-UHFFFAOYSA-N
MW550.64 g/mol
LogP6.63
Rot. Bonds10

About 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid

4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid (PubChem CID 139943896) has the molecular formula C32H26N2O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
PubChem CID139943896
Molecular FormulaC32H26N2O5S
Molecular Weight550.64 g/mol
Exact Mass550.16
IUPAC Name4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H26N2O5S/c35-32(36)28-14-12-27(13-15-28)26-10-8-24(9-11-26)22-34(23-25-5-4-20-33-21-25)40(37,38)31-18-16-30(17-19-31)39-29-6-2-1-3-7-29/h1-21H,22-23H2,(H,35,36)
InChIKeyJODLAUSYBZJAHU-UHFFFAOYSA-N
XLogP6.63
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
4-pyridin-3-yloxybenzoic acid
CID 22261667
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700
tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate
CID 139944000
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
CID 43563550
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid (CID 139943896) is 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is JODLAUSYBZJAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5S/c35-32(36)28-14-12-27(13-15-28)26-10-8-24(9-11-26)22-34(23-25-5-4-20-33-21-25)40(37,38)31-18-16-30(17-19-31)39-29-6-2-1-3-7-29/h1-21H,22-23H2,(H,35,36).
What are the key properties of 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid?
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 550.64 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 139943896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).