[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate

C25H22F3N3O7S — CID 5080782

IUPAC[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESC=C(NOC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22F3N3O7S/c1-15(16-9-10-20-21(12-16)37-14-36-20)31-38-23(32)8-5-11-39(33,34)24-29-18(13-22(30-24)25(26,27)28)17-6-3-4-7-19(17)35-2/h3-4,6-7,9-10,12-13,31H,1,5,8,11,14H2,2H3
InChIKeyIBGPQYSZDZPFPJ-UHFFFAOYSA-N
MW565.53 g/mol
LogP4.17
Rot. Bonds10

About [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate

[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (PubChem CID 5080782) has the molecular formula C25H22F3N3O7S and a molecular weight of 565.53 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
PubChem CID5080782
Molecular FormulaC25H22F3N3O7S
Molecular Weight565.53 g/mol
Exact Mass565.11
IUPAC Name[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESC=C(NOC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22F3N3O7S/c1-15(16-9-10-20-21(12-16)37-14-36-20)31-38-23(32)8-5-11-39(33,34)24-29-18(13-22(30-24)25(26,27)28)17-6-3-4-7-19(17)35-2/h3-4,6-7,9-10,12-13,31H,1,5,8,11,14H2,2H3
InChIKeyIBGPQYSZDZPFPJ-UHFFFAOYSA-N
XLogP4.17
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
CID 92906679
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 5080792
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide
CID 1258561
N-[2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110317408
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide
CID 5074730
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
CID 3148404
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
N-cyclopentyl-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 4603788
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
CID 17026517

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (CID 5080782) is [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is C=C(NOC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The InChIKey is IBGPQYSZDZPFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O7S/c1-15(16-9-10-20-21(12-16)37-14-36-20)31-38-23(32)8-5-11-39(33,34)24-29-18(13-22(30-24)25(26,27)28)17-6-3-4-7-19(17)35-2/h3-4,6-7,9-10,12-13,31H,1,5,8,11,14H2,2H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate has a molecular weight of 565.53 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is sourced from PubChem (CID 5080782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).