2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid

C18H19NO10S — CID 55894761

IUPAC2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2c(C(=O)O)cc(OC)c(OC)c2OC)ccc1O
InChIInChI=1S/C18H19NO10S/c1-26-13-8-11(17(21)22)14(16(28-3)15(13)27-2)19-30(24,25)9-5-6-12(20)10(7-9)18(23)29-4/h5-8,19-20H,1-4H3,(H,21,22)
InChIKeyVNUQEFCTGFBRJG-UHFFFAOYSA-N
MW441.41 g/mol
LogP1.70
Rot. Bonds8

About 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid

2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid (PubChem CID 55894761) has the molecular formula C18H19NO10S and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
PubChem CID55894761
Molecular FormulaC18H19NO10S
Molecular Weight441.41 g/mol
Exact Mass441.07
IUPAC Name2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2c(C(=O)O)cc(OC)c(OC)c2OC)ccc1O
InChIInChI=1S/C18H19NO10S/c1-26-13-8-11(17(21)22)14(16(28-3)15(13)27-2)19-30(24,25)9-5-6-12(20)10(7-9)18(23)29-4/h5-8,19-20H,1-4H3,(H,21,22)
InChIKeyVNUQEFCTGFBRJG-UHFFFAOYSA-N
XLogP1.70
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 31703151
2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 45307853
methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate
CID 55362483
methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 2961091
methyl 2-[(3,5-dichlorophenyl)sulfonylamino]-3,4,5-trimethoxybenzoate
CID 2799262
3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 35532742
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid
CID 55878671
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid (CID 55894761) is 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid is COC(=O)c1cc(S(=O)(=O)Nc2c(C(=O)O)cc(OC)c(OC)c2OC)ccc1O.
What is the InChIKey of 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The InChIKey is VNUQEFCTGFBRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO10S/c1-26-13-8-11(17(21)22)14(16(28-3)15(13)27-2)19-30(24,25)9-5-6-12(20)10(7-9)18(23)29-4/h5-8,19-20H,1-4H3,(H,21,22).
What are the key properties of 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid has a molecular weight of 441.41 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 55894761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).