5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid

C27H24N2O4S — CID 50766523

IUPAC5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H24N2O4S/c30-27(31)25-18-23(28-34(32,33)24-14-8-3-9-15-24)16-17-26(25)29(19-21-10-4-1-5-11-21)20-22-12-6-2-7-13-22/h1-18,28H,19-20H2,(H,30,31)
InChIKeyNDFRITSRIWYSSY-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.39
Rot. Bonds9

About 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid

5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid (PubChem CID 50766523) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
PubChem CID50766523
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H24N2O4S/c30-27(31)25-18-23(28-34(32,33)24-14-8-3-9-15-24)16-17-26(25)29(19-21-10-4-1-5-11-21)20-22-12-6-2-7-13-22/h1-18,28H,19-20H2,(H,30,31)
InChIKeyNDFRITSRIWYSSY-UHFFFAOYSA-N
XLogP5.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
CID 50766424
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766428
5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055101
2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292167
2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055092
2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 50766622
2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766551
2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055100

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid (CID 50766523) is 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid?
The InChIKey is NDFRITSRIWYSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-27(31)25-18-23(28-34(32,33)24-14-8-3-9-15-24)16-17-26(25)29(19-21-10-4-1-5-11-21)20-22-12-6-2-7-13-22/h1-18,28H,19-20H2,(H,30,31).
What are the key properties of 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid?
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid has a molecular weight of 472.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid is sourced from PubChem (CID 50766523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).