N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide

C13H17NO4S — CID 81040165

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCCS2(=O)=O)c1O
InChIInChI=1S/C13H17NO4S/c1-9-4-2-6-11(12(9)15)13(16)14-8-10-5-3-7-19(10,17)18/h2,4,6,10,15H,3,5,7-8H2,1H3,(H,14,16)
InChIKeyLCUZDIGLMLOTKF-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.01
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide

N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide (PubChem CID 81040165) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
PubChem CID81040165
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCCS2(=O)=O)c1O
InChIInChI=1S/C13H17NO4S/c1-9-4-2-6-11(12(9)15)13(16)14-8-10-5-3-7-19(10,17)18/h2,4,6,10,15H,3,5,7-8H2,1H3,(H,14,16)
InChIKeyLCUZDIGLMLOTKF-UHFFFAOYSA-N
XLogP1.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(ethylamino)benzamide
CID 81039861
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107032927
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
CID 107723405
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
N-[(4-aminocyclohexyl)methyl]-2-hydroxy-3-methylbenzamide
CID 106124188
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
2-hydroxy-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 61073826
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(methylamino)pyridine-4-carboxamide
CID 105070801
N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-5-sulfamoylthiophene-3-carboxamide
CID 81041961
phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046250

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide (CID 81040165) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide is Cc1cccc(C(=O)NCC2CCCS2(=O)=O)c1O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
The InChIKey is LCUZDIGLMLOTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-4-2-6-11(12(9)15)13(16)14-8-10-5-3-7-19(10,17)18/h2,4,6,10,15H,3,5,7-8H2,1H3,(H,14,16).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide has a molecular weight of 283.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide is sourced from PubChem (CID 81040165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).