3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

C26H23N3O4S — CID 122599169

IUPAC3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C
InChIInChI=1S/C26H23N3O4S/c1-19-8-15-24(28(19)2)34(32,33)27-18-21-11-9-20(10-12-21)13-14-22-6-5-7-23(26(30)31)25(22)29-16-3-4-17-29/h3-12,15-17,27H,18H2,1-2H3,(H,30,31)
InChIKeyVVAPIOXTSWKRMW-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.70
Rot. Bonds6

About 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 122599169) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID122599169
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C
InChIInChI=1S/C26H23N3O4S/c1-19-8-15-24(28(19)2)34(32,33)27-18-21-11-9-20(10-12-21)13-14-22-6-5-7-23(26(30)31)25(22)29-16-3-4-17-29/h3-12,15-17,27H,18H2,1-2H3,(H,30,31)
InChIKeyVVAPIOXTSWKRMW-UHFFFAOYSA-N
XLogP3.70
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 166723929
3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078224
3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
CID 118078065
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 141455288
2-indol-1-yl-3-[2-[4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]ethynyl]benzoic acid
CID 135360821
methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate
CID 162374855
2-[(4-fluorophenyl)methylsulfamoyl]benzoic acid
CID 110823533
methyl 1-methyl-5-[(4-sulfamoylphenyl)methylsulfamoyl]pyrrole-2-carboxylate
CID 2738735
2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
CID 118078232
methyl 5-[(3-methoxyphenyl)methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 3237854

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 122599169) is 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is Cc1ccc(S(=O)(=O)NCc2ccc(C#Cc3cccc(C(=O)O)c3-n3cccc3)cc2)n1C.
What is the InChIKey of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is VVAPIOXTSWKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-19-8-15-24(28(19)2)34(32,33)27-18-21-11-9-20(10-12-21)13-14-22-6-5-7-23(26(30)31)25(22)29-16-3-4-17-29/h3-12,15-17,27H,18H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 473.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 122599169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).