prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate

C23H19N3O6S — CID 175144276

IUPACprop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate
SMILESC#CCOC(=O)c1ccc(O)c(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C23H19N3O6S/c1-2-9-32-23(29)14-5-8-20(27)17(10-14)15-11-18(21(24)19(12-15)22(25)28)13-3-6-16(7-4-13)33(26,30)31/h1,3-8,10-12,27H,9,24H2,(H2,25,28)(H2,26,30,31)
InChIKeyYPJOSUDBIJHEDH-UHFFFAOYSA-N
MW465.49 g/mol
LogP1.84
Rot. Bonds6

About prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate

prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate (PubChem CID 175144276) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate
PubChem CID175144276
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Nameprop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate
SMILESC#CCOC(=O)c1ccc(O)c(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C23H19N3O6S/c1-2-9-32-23(29)14-5-8-20(27)17(10-14)15-11-18(21(24)19(12-15)22(25)28)13-3-6-16(7-4-13)33(26,30)31/h1,3-8,10-12,27H,9,24H2,(H2,25,28)(H2,26,30,31)
InChIKeyYPJOSUDBIJHEDH-UHFFFAOYSA-N
XLogP1.84
TPSA175.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate?
The IUPAC name of prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate (CID 175144276) is prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate.
What is the SMILES notation for prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate?
The canonical SMILES for prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate is C#CCOC(=O)c1ccc(O)c(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)c1.
What is the InChIKey of prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate?
The InChIKey is YPJOSUDBIJHEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-2-9-32-23(29)14-5-8-20(27)17(10-14)15-11-18(21(24)19(12-15)22(25)28)13-3-6-16(7-4-13)33(26,30)31/h1,3-8,10-12,27H,9,24H2,(H2,25,28)(H2,26,30,31).
What are the key properties of prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate?
prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate has a molecular weight of 465.49 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]-4-hydroxybenzoate is sourced from PubChem (CID 175144276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).