2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid

C28H22N2O5S — CID 70114503

IUPAC2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid
SMILESNC(CC#Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22N2O5S/c29-28(27(31)32,18-4-6-21-7-5-19-30-20-21)36(33,34)26-16-12-23(13-17-26)22-10-14-25(15-11-22)35-24-8-2-1-3-9-24/h1-3,5,7-17,19-20H,18,29H2,(H,31,32)
InChIKeyKKWZBGRMGUVRPU-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.50
Rot. Bonds7

About 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid

2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid (PubChem CID 70114503) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid.

Molecular Properties

Compound Name2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid
PubChem CID70114503
Molecular FormulaC28H22N2O5S
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Name2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid
SMILESNC(CC#Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22N2O5S/c29-28(27(31)32,18-4-6-21-7-5-19-30-20-21)36(33,34)26-16-12-23(13-17-26)22-10-14-25(15-11-22)35-24-8-2-1-3-9-24/h1-3,5,7-17,19-20H,18,29H2,(H,31,32)
InChIKeyKKWZBGRMGUVRPU-UHFFFAOYSA-N
XLogP4.50
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid?
The IUPAC name of 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid (CID 70114503) is 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid.
What is the SMILES notation for 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid?
The canonical SMILES for 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid is NC(CC#Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid?
The InChIKey is KKWZBGRMGUVRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c29-28(27(31)32,18-4-6-21-7-5-19-30-20-21)36(33,34)26-16-12-23(13-17-26)22-10-14-25(15-11-22)35-24-8-2-1-3-9-24/h1-3,5,7-17,19-20H,18,29H2,(H,31,32).
What are the key properties of 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid?
2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid has a molecular weight of 498.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid is sourced from PubChem (CID 70114503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).