2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide

C27H29NO7S — CID 160795777

IUPAC2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2cc(OC)cc(OC)c2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H29NO7S/c1-4-5-18-6-9-23(10-7-18)36(30,31)28-27(29)24(20-8-11-25-26(15-20)35-17-34-25)14-19-12-21(32-2)16-22(13-19)33-3/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,28,29)
InChIKeyUQQSUGFLFZWJQX-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.22
Rot. Bonds10

About 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide

2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide (PubChem CID 160795777) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
PubChem CID160795777
Molecular FormulaC27H29NO7S
Molecular Weight511.60 g/mol
Exact Mass511.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2cc(OC)cc(OC)c2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H29NO7S/c1-4-5-18-6-9-23(10-7-18)36(30,31)28-27(29)24(20-8-11-25-26(15-20)35-17-34-25)14-19-12-21(32-2)16-22(13-19)33-3/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,28,29)
InChIKeyUQQSUGFLFZWJQX-UHFFFAOYSA-N
XLogP4.22
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 67807485
CID 67807485
dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
CID 158335141
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67735366
dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
CID 173331735
2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
CID 160832583
potassium;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-(3-propoxyphenyl)propanamide;hydride
CID 173348454
3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 67723017
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
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
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-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide (CID 160795777) is 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide is CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2cc(OC)cc(OC)c2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide?
The InChIKey is UQQSUGFLFZWJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7S/c1-4-5-18-6-9-23(10-7-18)36(30,31)28-27(29)24(20-8-11-25-26(15-20)35-17-34-25)14-19-12-21(32-2)16-22(13-19)33-3/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,28,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide?
2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide has a molecular weight of 511.60 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide is sourced from PubChem (CID 160795777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).