methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate

C17H18N2O6S — CID 46547480

IUPACmethyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C17H18N2O6S/c1-24-17(21)12-4-6-13(7-5-12)18-16(20)14-8-9-15(25-14)26(22,23)19-10-2-3-11-19/h4-9H,2-3,10-11H2,1H3,(H,18,20)
InChIKeyJLXCVTWVWKAABS-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.10
Rot. Bonds5

About methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate

methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate (PubChem CID 46547480) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
PubChem CID46547480
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namemethyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C17H18N2O6S/c1-24-17(21)12-4-6-13(7-5-12)18-16(20)14-8-9-15(25-14)26(22,23)19-10-2-3-11-19/h4-9H,2-3,10-11H2,1H3,(H,18,20)
InChIKeyJLXCVTWVWKAABS-UHFFFAOYSA-N
XLogP2.10
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
N-(4-methylsulfonylphenyl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55630451
methyl 2-hydroxy-3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
CID 56576104
ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
CID 46404124
methyl 2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55632929
5-(4-acetylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 2557228
methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068920
5-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 17431155
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55633164
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55783915
N-(5-chloro-2,4-dimethoxyphenyl)-5-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 46575932
methyl 4-[(5-aminofuran-2-carbonyl)amino]benzoate
CID 82344340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate (CID 46547480) is methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1.
What is the InChIKey of methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
The InChIKey is JLXCVTWVWKAABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-24-17(21)12-4-6-13(7-5-12)18-16(20)14-8-9-15(25-14)26(22,23)19-10-2-3-11-19/h4-9H,2-3,10-11H2,1H3,(H,18,20).
What are the key properties of methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate?
methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate has a molecular weight of 378.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate is sourced from PubChem (CID 46547480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).