2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid

C18H17NO8S — CID 43069576

IUPAC2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C18H17NO8S/c1-10-5-4-6-14(16(20)21)15(10)19-28(24,25)13-8-11(17(22)26-2)7-12(9-13)18(23)27-3/h4-9,19H,1-3H3,(H,20,21)
InChIKeyYNAGADXTCBEDOW-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.07
Rot. Bonds6

About 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid

2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid (PubChem CID 43069576) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
PubChem CID43069576
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C18H17NO8S/c1-10-5-4-6-14(16(20)21)15(10)19-28(24,25)13-8-11(17(22)26-2)7-12(9-13)18(23)27-3/h4-9,19H,1-3H3,(H,20,21)
InChIKeyYNAGADXTCBEDOW-UHFFFAOYSA-N
XLogP2.07
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 39839388
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
dimethyl 2-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 43069411
3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 31703151
dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
CID 155291494
2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 71874462

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid (CID 43069576) is 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)c1.
What is the InChIKey of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid?
The InChIKey is YNAGADXTCBEDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8S/c1-10-5-4-6-14(16(20)21)15(10)19-28(24,25)13-8-11(17(22)26-2)7-12(9-13)18(23)27-3/h4-9,19H,1-3H3,(H,20,21).
What are the key properties of 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid?
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid has a molecular weight of 407.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43069576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).