4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide

C34H31ClN2O8S — CID 139808627

IUPAC4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide
SMILESCCCc1cc(C(=O)NOCc2cccc(Cl)c2)ccc1OC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H31ClN2O8S/c1-2-7-25-19-27(33(38)36-44-21-24-10-6-11-28(35)18-24)13-14-29(25)45-32(26-12-15-30-31(20-26)43-22-42-30)34(39)37-46(40,41)17-16-23-8-4-3-5-9-23/h3-6,8-20,32H,2,7,21-22H2,1H3,(H,36,38)(H,37,39)/b17-16+
InChIKeyQJCLTELMSAOVBW-WUKNDPDISA-N
MW663.15 g/mol
LogP6.12
Rot. Bonds13

About 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide

4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide (PubChem CID 139808627) has the molecular formula C34H31ClN2O8S and a molecular weight of 663.15 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide
PubChem CID139808627
Molecular FormulaC34H31ClN2O8S
Molecular Weight663.15 g/mol
Exact Mass662.15
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide
SMILESCCCc1cc(C(=O)NOCc2cccc(Cl)c2)ccc1OC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H31ClN2O8S/c1-2-7-25-19-27(33(38)36-44-21-24-10-6-11-28(35)18-24)13-14-29(25)45-32(26-12-15-30-31(20-26)43-22-42-30)34(39)37-46(40,41)17-16-23-8-4-3-5-9-23/h3-6,8-20,32H,2,7,21-22H2,1H3,(H,36,38)(H,37,39)/b17-16+
InChIKeyQJCLTELMSAOVBW-WUKNDPDISA-N
XLogP6.12
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.15
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt
CID 86749852
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)-3-propylbenzamide
CID 19434568
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide
CID 4790236
(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide
CID 6215450
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
4-[1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-oxopropoxy]-N-phenylmethoxy-3-propylbenzamide;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide;(2S)-4-(butylamino)-2-[[(2S,5S)-2-[(1-formylindol-3-yl)methyl]-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoyl]amino]-4-oxobutanoic acid
CID 158098160
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882991
2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid
CID 72806498

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide (CID 139808627) is 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide is CCCc1cc(C(=O)NOCc2cccc(Cl)c2)ccc1OC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide?
The InChIKey is QJCLTELMSAOVBW-WUKNDPDISA-N. The full InChI is InChI=1S/C34H31ClN2O8S/c1-2-7-25-19-27(33(38)36-44-21-24-10-6-11-28(35)18-24)13-14-29(25)45-32(26-12-15-30-31(20-26)43-22-42-30)34(39)37-46(40,41)17-16-23-8-4-3-5-9-23/h3-6,8-20,32H,2,7,21-22H2,1H3,(H,36,38)(H,37,39)/b17-16+.
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide?
4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide has a molecular weight of 663.15 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]ethoxy]-N-[(3-chlorophenyl)methoxy]-3-propylbenzamide is sourced from PubChem (CID 139808627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).