2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid

C17H16N2O8S — CID 55878671

IUPAC2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1O
InChIInChI=1S/C17H16N2O8S/c1-27-17(24)13-8-12(6-7-14(13)20)28(25,26)19-11-4-2-10(3-5-11)16(23)18-9-15(21)22/h2-8,19-20H,9H2,1H3,(H,18,23)(H,21,22)
InChIKeyCNBSOUWIJXPSLT-UHFFFAOYSA-N
MW408.39 g/mol
LogP0.79
Rot. Bonds7

About 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid

2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid (PubChem CID 55878671) has the molecular formula C17H16N2O8S and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid
PubChem CID55878671
Molecular FormulaC17H16N2O8S
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Name2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1O
InChIInChI=1S/C17H16N2O8S/c1-27-17(24)13-8-12(6-7-14(13)20)28(25,26)19-11-4-2-10(3-5-11)16(23)18-9-15(21)22/h2-8,19-20H,9H2,1H3,(H,18,23)(H,21,22)
InChIKeyCNBSOUWIJXPSLT-UHFFFAOYSA-N
XLogP0.79
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[(4-carbamoylphenyl)sulfonylamino]benzoyl]amino]acetic acid
CID 45307830
5-[(4-ethoxycarbonylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 25037422
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55869875
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
methyl 2-[[4-[[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]acetate
CID 55638896
methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate
CID 46627936
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
propan-2-yl 2-[[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]amino]acetate
CID 56536549
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid (CID 55878671) is 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid is COC(=O)c1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1O.
What is the InChIKey of 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid?
The InChIKey is CNBSOUWIJXPSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8S/c1-27-17(24)13-8-12(6-7-14(13)20)28(25,26)19-11-4-2-10(3-5-11)16(23)18-9-15(21)22/h2-8,19-20H,9H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid?
2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid has a molecular weight of 408.39 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 55878671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).