3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C27H25N3O5S — CID 22092802

IUPAC3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(Nc3ccccn3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H25N3O5S/c1-35-24-14-13-21(20-10-7-11-22(16-20)29-26-12-5-6-15-28-26)17-25(24)36(33,34)30-23(18-27(31)32)19-8-3-2-4-9-19/h2-17,23,30H,18H2,1H3,(H,28,29)(H,31,32)
InChIKeyFKLRQSXKAULTSX-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.00
Rot. Bonds10

About 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092802) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092802
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(Nc3ccccn3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H25N3O5S/c1-35-24-14-13-21(20-10-7-11-22(16-20)29-26-12-5-6-15-28-26)17-25(24)36(33,34)30-23(18-27(31)32)19-8-3-2-4-9-19/h2-17,23,30H,18H2,1H3,(H,28,29)(H,31,32)
InChIKeyFKLRQSXKAULTSX-UHFFFAOYSA-N
XLogP5.00
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092802) is 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(Nc3ccccn3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is FKLRQSXKAULTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-35-24-14-13-21(20-10-7-11-22(16-20)29-26-12-5-6-15-28-26)17-25(24)36(33,34)30-23(18-27(31)32)19-8-3-2-4-9-19/h2-17,23,30H,18H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 503.58 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).