N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide

C23H24N2O7S — CID 53059996

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide
SMILESCOc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O7S/c1-14-15(2)25-32-23(14)17-5-7-19(29-3)21(11-17)33(27,28)9-8-22(26)24-12-16-4-6-18-20(10-16)31-13-30-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyCRPFRGILBOFAPH-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.18
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide (PubChem CID 53059996) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide
PubChem CID53059996
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide
SMILESCOc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O7S/c1-14-15(2)25-32-23(14)17-5-7-19(29-3)21(11-17)33(27,28)9-8-22(26)24-12-16-4-6-18-20(10-16)31-13-30-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyCRPFRGILBOFAPH-UHFFFAOYSA-N
XLogP3.18
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 53059989
N-cyclopropyl-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide
CID 53060006
N-(1,3-benzodioxol-5-yl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylphenyl]sulfonylpropanamide
CID 53060116
N-(3,5-dimethoxyphenyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide
CID 53059982
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide
CID 15994133
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
CID 22548193
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
3-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 53059944

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide (CID 53059996) is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide is COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)CCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide?
The InChIKey is CRPFRGILBOFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-14-15(2)25-32-23(14)17-5-7-19(29-3)21(11-17)33(27,28)9-8-22(26)24-12-16-4-6-18-20(10-16)31-13-30-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide has a molecular weight of 472.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide is sourced from PubChem (CID 53059996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).