ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate

C18H22ClNO5S — CID 3381227

IUPACethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C18H22ClNO5S/c1-4-24-18(21)7-8-20(12-15-6-5-9-25-15)26(22,23)17-11-13(2)16(19)10-14(17)3/h5-6,9-11H,4,7-8,12H2,1-3H3
InChIKeyFMRPTQATAMPDAF-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.69
Rot. Bonds8

About ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate

ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate (PubChem CID 3381227) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate
PubChem CID3381227
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Nameethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C18H22ClNO5S/c1-4-24-18(21)7-8-20(12-15-6-5-9-25-15)26(22,23)17-11-13(2)16(19)10-14(17)3/h5-6,9-11H,4,7-8,12H2,1-3H3
InChIKeyFMRPTQATAMPDAF-UHFFFAOYSA-N
XLogP3.69
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-ethyl-N-(furan-2-ylmethyl)-2-methylbenzenesulfonamide
CID 61107370
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 50894680
N-[3-[bis(furan-2-ylmethyl)sulfamoyl]-4-methylphenyl]acetamide
CID 55365023
4-(aminomethyl)-N-ethyl-N-(furan-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106996772
ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 5090813
hydrazinyl 3-[furan-2-ylmethyl(methyl)amino]propanoate
CID 66338395
ethyl 2-(furan-2-ylmethylsulfonyl)acetate
CID 15626811
4-chloro-N-(2-methoxyethyl)-2,5-dimethyl-N-propylbenzenesulfonamide
CID 3868959
ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
CID 5003649
ethyl 3-[furan-2-ylmethyl-[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]propanoate
CID 21046483
4-chloro-3-(diethylsulfamoyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)benzamide
CID 32992438

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate (CID 3381227) is ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)S(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate?
The InChIKey is FMRPTQATAMPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-4-24-18(21)7-8-20(12-15-6-5-9-25-15)26(22,23)17-11-13(2)16(19)10-14(17)3/h5-6,9-11H,4,7-8,12H2,1-3H3.
What are the key properties of ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate has a molecular weight of 399.90 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-2,5-dimethylphenyl)sulfonyl-(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3381227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).