N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide

C19H21NO5S — CID 3242314

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO5S/c1-14-2-4-15(5-3-14)12-26(22,23)9-8-19(21)20-11-16-6-7-17-18(10-16)25-13-24-17/h2-7,10H,8-9,11-13H2,1H3,(H,20,21)
InChIKeyUVYKRXSWECWVLR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.35
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide (PubChem CID 3242314) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
PubChem CID3242314
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO5S/c1-14-2-4-15(5-3-14)12-26(22,23)9-8-19(21)20-11-16-6-7-17-18(10-16)25-13-24-17/h2-7,10H,8-9,11-13H2,1H3,(H,20,21)
InChIKeyUVYKRXSWECWVLR-UHFFFAOYSA-N
XLogP2.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 1254841
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
CID 23250885
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27658888
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126332941
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide (CID 3242314) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide is Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The InChIKey is UVYKRXSWECWVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-2-4-15(5-3-14)12-26(22,23)9-8-19(21)20-11-16-6-7-17-18(10-16)25-13-24-17/h2-7,10H,8-9,11-13H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide has a molecular weight of 375.45 g/mol, XLogP of 2.35, 7 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-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 3242314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).