[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C25H29ClN2O8S — CID 4279817

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H29ClN2O8S/c1-33-21-13-17(14-22(34-2)25(21)35-3)7-10-24(30)36-16-23(29)27-20-15-18(8-9-19(20)26)37(31,32)28-11-5-4-6-12-28/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,27,29)
InChIKeyLRUWIJUDTKHZQB-UHFFFAOYSA-N
MW553.03 g/mol
LogP3.74
Rot. Bonds10

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 4279817) has the molecular formula C25H29ClN2O8S and a molecular weight of 553.03 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID4279817
Molecular FormulaC25H29ClN2O8S
Molecular Weight553.03 g/mol
Exact Mass552.13
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H29ClN2O8S/c1-33-21-13-17(14-22(34-2)25(21)35-3)7-10-24(30)36-16-23(29)27-20-15-18(8-9-19(20)26)37(31,32)28-11-5-4-6-12-28/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,27,29)
InChIKeyLRUWIJUDTKHZQB-UHFFFAOYSA-N
XLogP3.74
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.03
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513462
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6082477
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6186952
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 4279817) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is LRUWIJUDTKHZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O8S/c1-33-21-13-17(14-22(34-2)25(21)35-3)7-10-24(30)36-16-23(29)27-20-15-18(8-9-19(20)26)37(31,32)28-11-5-4-6-12-28/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,27,29).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 553.03 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4279817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).