4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide

C14H18N2O4S — CID 26009067

IUPAC4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18N2O4S/c1-10(17)15-12-5-3-11(4-6-12)14(18)16(2)13-7-8-21(19,20)9-13/h3-6,13H,7-9H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeyOPIWGYXYMHCKRI-ZDUSSCGKSA-N
MW310.38 g/mol
LogP0.90
Rot. Bonds3

About 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide

4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide (PubChem CID 26009067) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
PubChem CID26009067
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18N2O4S/c1-10(17)15-12-5-3-11(4-6-12)14(18)16(2)13-7-8-21(19,20)9-13/h3-6,13H,7-9H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeyOPIWGYXYMHCKRI-ZDUSSCGKSA-N
XLogP0.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
4-acetamido-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110744264
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753
5-acetamido-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
CID 110764490
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
1-N-(4-acetylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978091
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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The IUPAC name of 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide (CID 26009067) is 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide is CC(=O)Nc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The InChIKey is OPIWGYXYMHCKRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10(17)15-12-5-3-11(4-6-12)14(18)16(2)13-7-8-21(19,20)9-13/h3-6,13H,7-9H2,1-2H3,(H,15,17)/t13-/m0/s1.
What are the key properties of 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide has a molecular weight of 310.38 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide is sourced from PubChem (CID 26009067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).