methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate

C23H20ClNO7S — CID 35836079

IUPACmethyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCc2ccc(C(=O)OC)o2)c1
InChIInChI=1S/C23H20ClNO7S/c1-3-13-25(20-10-5-4-9-19(20)24)33(28,29)18-8-6-7-16(14-18)22(26)31-15-17-11-12-21(32-17)23(27)30-2/h3-12,14H,1,13,15H2,2H3
InChIKeyOJMNWAQOABVQRB-UHFFFAOYSA-N
MW489.93 g/mol
LogP4.46
Rot. Bonds9

About methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate (PubChem CID 35836079) has the molecular formula C23H20ClNO7S and a molecular weight of 489.93 g/mol. Its IUPAC name is methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
PubChem CID35836079
Molecular FormulaC23H20ClNO7S
Molecular Weight489.93 g/mol
Exact Mass489.06
IUPAC Namemethyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCc2ccc(C(=O)OC)o2)c1
InChIInChI=1S/C23H20ClNO7S/c1-3-13-25(20-10-5-4-9-19(20)24)33(28,29)18-8-6-7-16(14-18)22(26)31-15-17-11-12-21(32-17)23(27)30-2/h3-12,14H,1,13,15H2,2H3
InChIKeyOJMNWAQOABVQRB-UHFFFAOYSA-N
XLogP4.46
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984639
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
N-(5-chloro-2-methoxyphenyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 26095075
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 2496817
N-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]piperidin-4-yl]methyl]acetamide
CID 55781310
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 39735531
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(1-pyridin-4-ylethyl)benzamide
CID 112761323
methyl 5-[(3,5-dichloro-4-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 9125878

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate (CID 35836079) is methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCc2ccc(C(=O)OC)o2)c1.
What is the InChIKey of methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is OJMNWAQOABVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO7S/c1-3-13-25(20-10-5-4-9-19(20)24)33(28,29)18-8-6-7-16(14-18)22(26)31-15-17-11-12-21(32-17)23(27)30-2/h3-12,14H,1,13,15H2,2H3.
What are the key properties of methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 489.93 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 35836079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).