N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide

C15H21NO3S — CID 47719707

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
SMILESCCCc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-3-4-12-5-7-13(8-6-12)15(17)16(2)14-9-10-20(18,19)11-14/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyXGEKWHBMLTZJDZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.90
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide (PubChem CID 47719707) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
PubChem CID47719707
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
SMILESCCCc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-3-4-12-5-7-13(8-6-12)15(17)16(2)14-9-10-20(18,19)11-14/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyXGEKWHBMLTZJDZ-UHFFFAOYSA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
CID 43227373
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24679513
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044887
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide
CID 110697472
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide (CID 47719707) is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide is CCCc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide?
The InChIKey is XGEKWHBMLTZJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-4-12-5-7-13(8-6-12)15(17)16(2)14-9-10-20(18,19)11-14/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide has a molecular weight of 295.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide is sourced from PubChem (CID 47719707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).