4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid

C26H21NO5S — CID 72735973

IUPAC4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21NO5S/c28-26(29)21-11-17-25(18-12-21)33(30,31)27(19-20-7-3-1-4-8-20)22-13-15-24(16-14-22)32-23-9-5-2-6-10-23/h1-18H,19H2,(H,28,29)
InChIKeyRBXZDUYZCZMSQY-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.57
Rot. Bonds8

About 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid

4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid (PubChem CID 72735973) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid
PubChem CID72735973
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21NO5S/c28-26(29)21-11-17-25(18-12-21)33(30,31)27(19-20-7-3-1-4-8-20)22-13-15-24(16-14-22)32-23-9-5-2-6-10-23/h1-18H,19H2,(H,28,29)
InChIKeyRBXZDUYZCZMSQY-UHFFFAOYSA-N
XLogP5.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Benzyl(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440131
4-(((2-Methoxyphenyl)methylamino)sulfonyl)benzoic acid
CID 2360199
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
2-Methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
CID 2470819
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-benzoic acid
CID 1118219
N-(4-methoxyphenyl)-3-methyl-N-[(4-methylphenyl)sulfonyl]benzamide
CID 1270942
4-(((4-Ethoxyphenyl)[(4-methylphenyl)sulfonyl]amino)methyl)benzoic acid
CID 1315968
N-allyl-4-({(4-ethoxyphenyl)[(4-methylphenyl)sulfonyl]amino}methyl)benzamide
CID 2191628
3-(4-{4-[(3-Carboxyphenyl)sulfamoyl]phenoxy}benzenesulfonamido)benzoic acid
CID 2268868
[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate
CID 2302739

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid (CID 72735973) is 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is RBXZDUYZCZMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S/c28-26(29)21-11-17-25(18-12-21)33(30,31)27(19-20-7-3-1-4-8-20)22-13-15-24(16-14-22)32-23-9-5-2-6-10-23/h1-18H,19H2,(H,28,29).
What are the key properties of 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid?
4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 459.52 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-phenoxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 72735973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).