methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate

C18H20N2O7S — CID 56576104

IUPACmethyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)c1O
InChIInChI=1S/C18H20N2O7S/c1-26-18(23)12-6-5-7-13(16(12)21)19-17(22)14-8-9-15(27-14)28(24,25)20-10-3-2-4-11-20/h5-9,21H,2-4,10-11H2,1H3,(H,19,22)
InChIKeyMLZJMLDGLDCJMN-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate

methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate (PubChem CID 56576104) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
PubChem CID56576104
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Namemethyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)c1O
InChIInChI=1S/C18H20N2O7S/c1-26-18(23)12-6-5-7-13(16(12)21)19-17(22)14-8-9-15(27-14)28(24,25)20-10-3-2-4-11-20/h5-9,21H,2-4,10-11H2,1H3,(H,19,22)
InChIKeyMLZJMLDGLDCJMN-UHFFFAOYSA-N
XLogP2.20
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-3-(methylcarbamoyl)phenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55660521
N-[2-methyl-3-(methylcarbamoyl)phenyl]-5-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 46461599
5-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 55920724
methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
CID 46547480
5-piperidin-1-ylsulfonyl-N-(2-propoxyphenyl)furan-2-carboxamide
CID 46411239
N-(5-chloro-2,4-dimethoxyphenyl)-5-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 46575932
N-(2-hydroxyphenyl)-5-morpholin-4-ylsulfonylfuran-2-carboxamide
CID 84578663
methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate
CID 56543449
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55633494
methyl 2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55632929
N-(2,4-dibromophenyl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55631341

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate (CID 56576104) is methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
The InChIKey is MLZJMLDGLDCJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-26-18(23)12-6-5-7-13(16(12)21)19-17(22)14-8-9-15(27-14)28(24,25)20-10-3-2-4-11-20/h5-9,21H,2-4,10-11H2,1H3,(H,19,22).
What are the key properties of methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate has a molecular weight of 408.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate is sourced from PubChem (CID 56576104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).