3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C23H23BrN2O4S — CID 10744075

IUPAC3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Br)cc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23BrN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28)
InChIKeyYSNQLPNLRJCVLF-UHFFFAOYSA-N
MW503.42 g/mol
LogP3.97
Rot. Bonds10

About 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10744075) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10744075
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC Name3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Br)cc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23BrN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28)
InChIKeyYSNQLPNLRJCVLF-UHFFFAOYSA-N
XLogP3.97
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid with MolForge

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Related Compounds

8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
(E)-6-Pyridin-3-yl-6-{4-[2-(4-trifluoromethyl-benzenesulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10075294
3-[3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-(1-pyridin-3-yl-ethyl)-phenyl]-propionic acid
CID 10254246
8-(Naphthalene-2-sulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10367365
3-[3-(2-Benzenesulfonyl-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10549479
3-[3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-(1-pyridin-3-yl-vinyl)-phenyl]-propionic acid
CID 10648075
3-{3-[2-(2,2-Dimethyl-propane-1-sulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10669723

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10744075) is 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Br)cc2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is YSNQLPNLRJCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28).
What are the key properties of 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 503.42 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-bromophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10744075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).