methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate

C14H15NO5S — CID 60699403

IUPACmethyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C14H15NO5S/c1-19-14(16)13-7-6-11(20-13)9-15-10-4-3-5-12(8-10)21(2,17)18/h3-8,15H,9H2,1-2H3
InChIKeyUESZLFOPGLACKB-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.08
Rot. Bonds5

About methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate

methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate (PubChem CID 60699403) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
PubChem CID60699403
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Namemethyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C14H15NO5S/c1-19-14(16)13-7-6-11(20-13)9-15-10-4-3-5-12(8-10)21(2,17)18/h3-8,15H,9H2,1-2H3
InChIKeyUESZLFOPGLACKB-UHFFFAOYSA-N
XLogP2.08
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline
CID 60923432
methyl 5-[[3-(methylcarbamoyl)anilino]methyl]furan-2-carboxylate
CID 43222502
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
CID 107597258
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
methyl 5-[(3-iodo-4-methylanilino)methyl]furan-2-carboxylate
CID 43230346
methyl 5-[(4-fluoro-3-methylanilino)methyl]furan-2-carboxylate
CID 62810209
methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate
CID 107572628
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
methyl 5-[(3-carbamoyl-4-fluoroanilino)methyl]furan-2-carboxylate
CID 43784013

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate (CID 60699403) is methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNc2cccc(S(C)(=O)=O)c2)o1.
What is the InChIKey of methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate?
The InChIKey is UESZLFOPGLACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-19-14(16)13-7-6-11(20-13)9-15-10-4-3-5-12(8-10)21(2,17)18/h3-8,15H,9H2,1-2H3.
What are the key properties of methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate?
methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 60699403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).