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

C24H27ClN2O9S — CID 6186952

IUPAC[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC
InChIInChI=1S/C24H27ClN2O9S/c1-32-19-12-16(13-20(33-2)24(19)34-3)4-7-23(29)36-15-22(28)26-17-5-6-18(25)21(14-17)37(30,31)27-8-10-35-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,28)/b7-4+
InChIKeyQAICKRCWVRUASO-QPJJXVBHSA-N
MW555.01 g/mol
LogP2.58
Rot. Bonds10

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

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 6186952) has the molecular formula C24H27ClN2O9S and a molecular weight of 555.01 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID6186952
Molecular FormulaC24H27ClN2O9S
Molecular Weight555.01 g/mol
Exact Mass554.11
IUPAC Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC
InChIInChI=1S/C24H27ClN2O9S/c1-32-19-12-16(13-20(33-2)24(19)34-3)4-7-23(29)36-15-22(28)26-17-5-6-18(25)21(14-17)37(30,31)27-8-10-35-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,28)/b7-4+
InChIKeyQAICKRCWVRUASO-QPJJXVBHSA-N
XLogP2.58
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5109082
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4279817
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 71953377
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(4-chloronaphthalen-1-yl)oxyacetamide
CID 16525258
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357545
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2330677
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 5016661
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225
2-(3,4-dichlorophenyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 25438234
2-(2,6-dimethylphenoxy)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 25438009

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 6186952) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC.
What is the InChIKey of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is QAICKRCWVRUASO-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H27ClN2O9S/c1-32-19-12-16(13-20(33-2)24(19)34-3)4-7-23(29)36-15-22(28)26-17-5-6-18(25)21(14-17)37(30,31)27-8-10-35-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,28)/b7-4+.
What are the key properties of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 555.01 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6186952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).