N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide

C17H17NO5S — CID 759097

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO5S/c1-12-2-5-14(6-3-12)24(20,21)9-8-17(19)18-13-4-7-15-16(10-13)23-11-22-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyLLHLEFMKCHMQGY-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.53
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide

N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 759097) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID759097
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO5S/c1-12-2-5-14(6-3-12)24(20,21)9-8-17(19)18-13-4-7-15-16(10-13)23-11-22-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyLLHLEFMKCHMQGY-UHFFFAOYSA-N
XLogP2.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide (CID 759097) is N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is LLHLEFMKCHMQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-2-5-14(6-3-12)24(20,21)9-8-17(19)18-13-4-7-15-16(10-13)23-11-22-15/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 347.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 759097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).