2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid

C20H20N4O8S — CID 142865107

IUPAC2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1ccc(S(=O)(=O)N(CCO)CCO)cc1O
InChIInChI=1S/C20H20N4O8S/c21-11-12-1-4-16(15(9-12)20(29)30)23-19(28)18(22)14-3-2-13(10-17(14)27)33(31,32)24(5-7-25)6-8-26/h1-4,9-10,22,25-27H,5-8H2,(H,23,28)(H,29,30)/b22-18-
InChIKeyGTDODVXDPNBGAM-PYCFMQQDSA-N
MW476.47 g/mol
LogP-0.06
Rot. Bonds10

About 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid

2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid (PubChem CID 142865107) has the molecular formula C20H20N4O8S and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
PubChem CID142865107
Molecular FormulaC20H20N4O8S
Molecular Weight476.47 g/mol
Exact Mass476.10
IUPAC Name2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1ccc(S(=O)(=O)N(CCO)CCO)cc1O
InChIInChI=1S/C20H20N4O8S/c21-11-12-1-4-16(15(9-12)20(29)30)23-19(28)18(22)14-3-2-13(10-17(14)27)33(31,32)24(5-7-25)6-8-26/h1-4,9-10,22,25-27H,5-8H2,(H,23,28)(H,29,30)/b22-18-
InChIKeyGTDODVXDPNBGAM-PYCFMQQDSA-N
XLogP-0.06
TPSA212.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865289
2-[[2-[4-acetamido-2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865192
5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
CID 142865048
2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid
CID 142865308
2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865083
2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
4-(diethylsulfamoyl)-2-hydroxybenzoic acid
CID 23009711
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The IUPAC name of 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid (CID 142865107) is 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The canonical SMILES for 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1ccc(S(=O)(=O)N(CCO)CCO)cc1O.
What is the InChIKey of 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The InChIKey is GTDODVXDPNBGAM-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H20N4O8S/c21-11-12-1-4-16(15(9-12)20(29)30)23-19(28)18(22)14-3-2-13(10-17(14)27)33(31,32)24(5-7-25)6-8-26/h1-4,9-10,22,25-27H,5-8H2,(H,23,28)(H,29,30)/b22-18-.
What are the key properties of 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid has a molecular weight of 476.47 g/mol, XLogP of -0.06, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid is sourced from PubChem (CID 142865107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).