ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate

C18H26ClNO6S — CID 22565205

IUPACethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CC(OCC)OCC)S(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO6S/c1-4-24-17(21)13-20(14-18(25-5-2)26-6-3)27(22,23)12-11-15-7-9-16(19)10-8-15/h7-12,18H,4-6,13-14H2,1-3H3/b12-11+
InChIKeyAVMLMRMVDNFOOR-VAWYXSNFSA-N
MW419.93 g/mol
LogP2.90
Rot. Bonds12

About ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate

ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate (PubChem CID 22565205) has the molecular formula C18H26ClNO6S and a molecular weight of 419.93 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate
PubChem CID22565205
Molecular FormulaC18H26ClNO6S
Molecular Weight419.93 g/mol
Exact Mass419.12
IUPAC Nameethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CC(OCC)OCC)S(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO6S/c1-4-24-17(21)13-20(14-18(25-5-2)26-6-3)27(22,23)12-11-15-7-9-16(19)10-8-15/h7-12,18H,4-6,13-14H2,1-3H3/b12-11+
InChIKeyAVMLMRMVDNFOOR-VAWYXSNFSA-N
XLogP2.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]acetate
CID 54921365
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butyl (E)-4-(4-chlorophenyl)but-3-enoate
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CID 85409409
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CID 61012274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate (CID 22565205) is ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate is CCOC(=O)CN(CC(OCC)OCC)S(=O)(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate?
The InChIKey is AVMLMRMVDNFOOR-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H26ClNO6S/c1-4-24-17(21)13-20(14-18(25-5-2)26-6-3)27(22,23)12-11-15-7-9-16(19)10-8-15/h7-12,18H,4-6,13-14H2,1-3H3/b12-11+.
What are the key properties of ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate?
ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate has a molecular weight of 419.93 g/mol, XLogP of 2.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate is sourced from PubChem (CID 22565205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).