4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid

C23H24NO7PS — CID 19705723

IUPAC4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid
SMILESO=C(c1ccccc1)N(c1ccccc1)c1ccc(CCCC(P(=O)(O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C23H24NO7PS/c25-23(19-9-3-1-4-10-19)24(20-11-5-2-6-12-20)21-16-14-18(15-17-21)8-7-13-22(32(26,27)28)33(29,30)31/h1-6,9-12,14-17,22H,7-8,13H2,(H2,26,27,28)(H,29,30,31)
InChIKeyWOJUZCMMGCEFEM-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.38
Rot. Bonds9

About 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid

4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid (PubChem CID 19705723) has the molecular formula C23H24NO7PS and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid
PubChem CID19705723
Molecular FormulaC23H24NO7PS
Molecular Weight489.49 g/mol
Exact Mass489.10
IUPAC Name4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid
SMILESO=C(c1ccccc1)N(c1ccccc1)c1ccc(CCCC(P(=O)(O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C23H24NO7PS/c25-23(19-9-3-1-4-10-19)24(20-11-5-2-6-12-20)21-16-14-18(15-17-21)8-7-13-22(32(26,27)28)33(29,30)31/h1-6,9-12,14-17,22H,7-8,13H2,(H2,26,27,28)(H,29,30,31)
InChIKeyWOJUZCMMGCEFEM-UHFFFAOYSA-N
XLogP4.38
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
N,N-bis(4-hydroxyphenyl)-4-(3-hydroxypropyl)benzamide
CID 25114109
6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
CID 164745604
5-(4-phenylphenyl)-2-phosphonopentanoic acid
CID 10065452
6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
CID 54110486
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 19705908
4-butyl-N-hydroxy-N-phenylbenzamide
CID 14768049
CID 173007672
CID 173007672
(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
CID 69149554
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid?
The IUPAC name of 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid (CID 19705723) is 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid is O=C(c1ccccc1)N(c1ccccc1)c1ccc(CCCC(P(=O)(O)O)S(=O)(=O)O)cc1.
What is the InChIKey of 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid?
The InChIKey is WOJUZCMMGCEFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24NO7PS/c25-23(19-9-3-1-4-10-19)24(20-11-5-2-6-12-20)21-16-14-18(15-17-21)8-7-13-22(32(26,27)28)33(29,30)31/h1-6,9-12,14-17,22H,7-8,13H2,(H2,26,27,28)(H,29,30,31).
What are the key properties of 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid?
4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid has a molecular weight of 489.49 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid is sourced from PubChem (CID 19705723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).