3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid

C18H19NO9S — CID 31703151

IUPAC3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2c(C(=O)O)cc(OC)c(OC)c2OC)c1
InChIInChI=1S/C18H19NO9S/c1-25-13-9-12(17(20)21)14(16(27-3)15(13)26-2)19-29(23,24)11-7-5-6-10(8-11)18(22)28-4/h5-9,19H,1-4H3,(H,20,21)
InChIKeyWKHUOYXKZFJVQC-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.00
Rot. Bonds8

About 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid

3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid (PubChem CID 31703151) has the molecular formula C18H19NO9S and a molecular weight of 425.42 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
PubChem CID31703151
Molecular FormulaC18H19NO9S
Molecular Weight425.42 g/mol
Exact Mass425.08
IUPAC Name3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2c(C(=O)O)cc(OC)c(OC)c2OC)c1
InChIInChI=1S/C18H19NO9S/c1-25-13-9-12(17(20)21)14(16(27-3)15(13)26-2)19-29(23,24)11-7-5-6-10(8-11)18(22)28-4/h5-9,19H,1-4H3,(H,20,21)
InChIKeyWKHUOYXKZFJVQC-UHFFFAOYSA-N
XLogP2.00
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 55894761
2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 45307853
methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 2961091
3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161
methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate
CID 55362483
methyl 2-[(3,5-dichlorophenyl)sulfonylamino]-3,4,5-trimethoxybenzoate
CID 2799262
methyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 31700234
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]benzoate
CID 31760778
methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
methyl 3-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzoate
CID 31700482
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid (CID 31703151) is 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid is COC(=O)c1cccc(S(=O)(=O)Nc2c(C(=O)O)cc(OC)c(OC)c2OC)c1.
What is the InChIKey of 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid?
The InChIKey is WKHUOYXKZFJVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO9S/c1-25-13-9-12(17(20)21)14(16(27-3)15(13)26-2)19-29(23,24)11-7-5-6-10(8-11)18(22)28-4/h5-9,19H,1-4H3,(H,20,21).
What are the key properties of 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid?
3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid has a molecular weight of 425.42 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 31703151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).