2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid

C21H18N2O5S — CID 142738812

IUPAC2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C21H18N2O5S/c24-20(25)13-15-6-4-10-18(12-15)22-21(26)16-7-5-11-19(14-16)29(27,28)23-17-8-2-1-3-9-17/h1-12,14,23H,13H2,(H,22,26)(H,24,25)
InChIKeyTYKKJTKEPGIATF-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.37
Rot. Bonds7

About 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid

2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid (PubChem CID 142738812) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid
PubChem CID142738812
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C21H18N2O5S/c24-20(25)13-15-6-4-10-18(12-15)22-21(26)16-7-5-11-19(14-16)29(27,28)23-17-8-2-1-3-9-17/h1-12,14,23H,13H2,(H,22,26)(H,24,25)
InChIKeyTYKKJTKEPGIATF-UHFFFAOYSA-N
XLogP3.37
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-amino-2-oxoethyl)phenyl]-3-(phenylsulfamoyl)benzamide
CID 142738657
2-[3-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]phenyl]acetic acid
CID 119351789
N-[3-(hydroxymethyl)phenyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 9164338
2-[3-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 65346308
3-[(3-chlorophenyl)sulfamoyl]-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300326
3-(benzylsulfamoyl)-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300349
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
N-[3-(methoxymethyl)phenyl]-4-(phenylsulfamoyl)benzamide
CID 32638750
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 33231642
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
3-(benzenesulfonamido)-N-(3-chlorophenyl)benzamide
CID 7541939
2-[3-[(3-methanehydrazonoylbenzoyl)amino]phenyl]acetic acid
CID 70209280

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid (CID 142738812) is 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1.
What is the InChIKey of 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid?
The InChIKey is TYKKJTKEPGIATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-20(25)13-15-6-4-10-18(12-15)22-21(26)16-7-5-11-19(14-16)29(27,28)23-17-8-2-1-3-9-17/h1-12,14,23H,13H2,(H,22,26)(H,24,25).
What are the key properties of 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid?
2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 142738812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).