2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

C37H28N4O6S — CID 44605230

IUPAC2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(Nc1cccc(Cn2cc(-c3cccc(S(=O)(=O)Nc4ccccc4C(=O)O)c3)cn2)c1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H28N4O6S/c42-35(26-9-2-1-3-10-26)27-16-18-28(19-17-27)36(43)39-31-12-6-8-25(20-31)23-41-24-30(22-38-41)29-11-7-13-32(21-29)48(46,47)40-34-15-5-4-14-33(34)37(44)45/h1-22,24,40H,23H2,(H,39,43)(H,44,45)
InChIKeyCHOAIFRYNGMPMP-UHFFFAOYSA-N
MW656.72 g/mol
LogP6.58
Rot. Bonds11

About 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 44605230) has the molecular formula C37H28N4O6S and a molecular weight of 656.72 g/mol. Its IUPAC name is 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID44605230
Molecular FormulaC37H28N4O6S
Molecular Weight656.72 g/mol
Exact Mass656.17
IUPAC Name2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(Nc1cccc(Cn2cc(-c3cccc(S(=O)(=O)Nc4ccccc4C(=O)O)c3)cn2)c1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H28N4O6S/c42-35(26-9-2-1-3-10-26)27-16-18-28(19-17-27)36(43)39-31-12-6-8-25(20-31)23-41-24-30(22-38-41)29-11-7-13-32(21-29)48(46,47)40-34-15-5-4-14-33(34)37(44)45/h1-22,24,40H,23H2,(H,39,43)(H,44,45)
InChIKeyCHOAIFRYNGMPMP-UHFFFAOYSA-N
XLogP6.58
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (CID 44605230) is 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is O=C(Nc1cccc(Cn2cc(-c3cccc(S(=O)(=O)Nc4ccccc4C(=O)O)c3)cn2)c1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is CHOAIFRYNGMPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O6S/c42-35(26-9-2-1-3-10-26)27-16-18-28(19-17-27)36(43)39-31-12-6-8-25(20-31)23-41-24-30(22-38-41)29-11-7-13-32(21-29)48(46,47)40-34-15-5-4-14-33(34)37(44)45/h1-22,24,40H,23H2,(H,39,43)(H,44,45).
What are the key properties of 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 656.72 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[[3-[(4-benzoylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44605230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).