methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate

C28H21NO6S — CID 38087980

IUPACmethyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C28H21NO6S/c1-34-28(31)22-9-5-7-20(17-22)13-14-21-8-6-10-24(18-21)29-27(30)26-23(15-16-35-26)19-36(32,33)25-11-3-2-4-12-25/h2-12,15-18H,19H2,1H3,(H,29,30)
InChIKeyIVUYUVFQNAEKNZ-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.69
Rot. Bonds6

About methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate (PubChem CID 38087980) has the molecular formula C28H21NO6S and a molecular weight of 499.54 g/mol. Its IUPAC name is methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate
PubChem CID38087980
Molecular FormulaC28H21NO6S
Molecular Weight499.54 g/mol
Exact Mass499.11
IUPAC Namemethyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C28H21NO6S/c1-34-28(31)22-9-5-7-20(17-22)13-14-21-8-6-10-24(18-21)29-27(30)26-23(15-16-35-26)19-36(32,33)25-11-3-2-4-12-25/h2-12,15-18H,19H2,1H3,(H,29,30)
InChIKeyIVUYUVFQNAEKNZ-UHFFFAOYSA-N
XLogP4.69
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-2-methylbenzoate
CID 30804496
3-(benzenesulfonylmethyl)-N-(2-methyl-1,3-benzoxazol-6-yl)furan-2-carboxamide
CID 86923783
3-(benzenesulfonylmethyl)-N-[4-[3-(dimethylamino)propoxy]phenyl]furan-2-carboxamide
CID 86898374
3-(benzenesulfonylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]furan-2-carboxamide
CID 46692750
ethyl 3-[[3-(phenoxymethyl)furan-2-carbonyl]amino]benzoate
CID 34202497
methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 38088094
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
3-(benzenesulfonylmethyl)-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 46664615
3-(benzenesulfonylmethyl)-N-(4-methyl-2-pyridinyl)furan-2-carboxamide
CID 51284345
3-(benzenesulfonylmethyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 55532959

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate (CID 38087980) is methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is IVUYUVFQNAEKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO6S/c1-34-28(31)22-9-5-7-20(17-22)13-14-21-8-6-10-24(18-21)29-27(30)26-23(15-16-35-26)19-36(32,33)25-11-3-2-4-12-25/h2-12,15-18H,19H2,1H3,(H,29,30).
What are the key properties of methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 499.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 38087980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).