[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C22H20ClN3O7S — CID 4655574

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC(=O)NCc1ccco1
InChIInChI=1S/C22H20ClN3O7S/c23-18-9-8-16(11-19(18)34(30,31)25-12-15-5-2-1-3-6-15)21(28)33-14-20(27)26-22(29)24-13-17-7-4-10-32-17/h1-11,25H,12-14H2,(H2,24,26,27,29)
InChIKeyGVFQHXCSYPSMEV-UHFFFAOYSA-N
MW505.94 g/mol
LogP2.59
Rot. Bonds9

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 4655574) has the molecular formula C22H20ClN3O7S and a molecular weight of 505.94 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID4655574
Molecular FormulaC22H20ClN3O7S
Molecular Weight505.94 g/mol
Exact Mass505.07
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC(=O)NCc1ccco1
InChIInChI=1S/C22H20ClN3O7S/c23-18-9-8-16(11-19(18)34(30,31)25-12-15-5-2-1-3-6-15)21(28)33-14-20(27)26-22(29)24-13-17-7-4-10-32-17/h1-11,25H,12-14H2,(H2,24,26,27,29)
InChIKeyGVFQHXCSYPSMEV-UHFFFAOYSA-N
XLogP2.59
TPSA143.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599452
[2-(2-chlorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2383122
2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 18098555
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599563
[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 27908389
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504076
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599580
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
4-chloro-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 36866343

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 4655574) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is GVFQHXCSYPSMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O7S/c23-18-9-8-16(11-19(18)34(30,31)25-12-15-5-2-1-3-6-15)21(28)33-14-20(27)26-22(29)24-13-17-7-4-10-32-17/h1-11,25H,12-14H2,(H2,24,26,27,29).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 505.94 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 4655574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).