N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide

C18H19NO4S — CID 71781885

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC(C)(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c1-18(21,12-7-8-14-15(9-12)23-11-22-14)10-19-17(20)13-5-3-4-6-16(13)24-2/h3-9,21H,10-11H2,1-2H3,(H,19,20)
InChIKeyWABUWWKHJWGJLX-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.77
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide (PubChem CID 71781885) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
PubChem CID71781885
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC(C)(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c1-18(21,12-7-8-14-15(9-12)23-11-22-14)10-19-17(20)13-5-3-4-6-16(13)24-2/h3-9,21H,10-11H2,1-2H3,(H,19,20)
InChIKeyWABUWWKHJWGJLX-UHFFFAOYSA-N
XLogP2.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-ethoxybenzamide
CID 90497702
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 95982839
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]-2-methylsulfanylbenzamide
CID 27370196
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 99873747
N-(2-cyclopropyl-2-hydroxypropyl)-2-methylsulfanylbenzamide
CID 52992742

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide (CID 71781885) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCC(C)(O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide?
The InChIKey is WABUWWKHJWGJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(21,12-7-8-14-15(9-12)23-11-22-14)10-19-17(20)13-5-3-4-6-16(13)24-2/h3-9,21H,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide has a molecular weight of 345.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 71781885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).