2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide

C26H24F3NO5S — CID 67735366

IUPAC2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(F)(F)F)cc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H24F3NO5S/c1-2-3-17-6-11-21(12-7-17)36(32,33)30-25(31)22(19-8-13-23-24(15-19)35-16-34-23)14-18-4-9-20(10-5-18)26(27,28)29/h4-13,15,22H,2-3,14,16H2,1H3,(H,30,31)
InChIKeyHJFOHCFWUQQTSJ-UHFFFAOYSA-N
MW519.54 g/mol
LogP5.22
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide

2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 67735366) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID67735366
Molecular FormulaC26H24F3NO5S
Molecular Weight519.54 g/mol
Exact Mass519.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(F)(F)F)cc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H24F3NO5S/c1-2-3-17-6-11-21(12-7-17)36(32,33)30-25(31)22(19-8-13-23-24(15-19)35-16-34-23)14-18-4-9-20(10-5-18)26(27,28)29/h4-13,15,22H,2-3,14,16H2,1H3,(H,30,31)
InChIKeyHJFOHCFWUQQTSJ-UHFFFAOYSA-N
XLogP5.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide (CID 67735366) is 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide is CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C(F)(F)F)cc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HJFOHCFWUQQTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5S/c1-2-3-17-6-11-21(12-7-17)36(32,33)30-25(31)22(19-8-13-23-24(15-19)35-16-34-23)14-18-4-9-20(10-5-18)26(27,28)29/h4-13,15,22H,2-3,14,16H2,1H3,(H,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide?
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 519.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 67735366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).