N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide

C12H15NO4S — CID 43176544

IUPACN-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1O
InChIInChI=1S/C12H15NO4S/c1-8-2-3-9(6-11(8)14)12(15)13-10-4-5-18(16,17)7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H,13,15)
InChIKeyGRWOGPWNJQQNET-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.62
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide

N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide (PubChem CID 43176544) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
PubChem CID43176544
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1O
InChIInChI=1S/C12H15NO4S/c1-8-2-3-9(6-11(8)14)12(15)13-10-4-5-18(16,17)7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H,13,15)
InChIKeyGRWOGPWNJQQNET-UHFFFAOYSA-N
XLogP0.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7186323
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2963677
N-(4-aminocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 43653129
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7126622
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide (CID 43176544) is N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide?
The InChIKey is GRWOGPWNJQQNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-2-3-9(6-11(8)14)12(15)13-10-4-5-18(16,17)7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H,13,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide?
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide has a molecular weight of 269.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide is sourced from PubChem (CID 43176544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).