N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide

C15H21NO3S — CID 110763131

IUPACN-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
SMILESCc1cc(C)c(C(=O)N(C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H21NO3S/c1-10-7-12(3)14(8-11(10)2)15(17)16(4)13-5-6-20(18,19)9-13/h7-8,13H,5-6,9H2,1-4H3
InChIKeyPADIGXWOEIHHCC-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.87
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide

N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide (PubChem CID 110763131) 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,2,4,5-tetramethylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
PubChem CID110763131
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
SMILESCc1cc(C)c(C(=O)N(C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H21NO3S/c1-10-7-12(3)14(8-11(10)2)15(17)16(4)13-5-6-20(18,19)9-13/h7-8,13H,5-6,9H2,1-4H3
InChIKeyPADIGXWOEIHHCC-UHFFFAOYSA-N
XLogP1.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
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-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylfuran-3-carboxamide
CID 43053942
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
CID 103295992
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
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,2,4,5-tetramethylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide (CID 110763131) is N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide is Cc1cc(C)c(C(=O)N(C)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide?
The InChIKey is PADIGXWOEIHHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-7-12(3)14(8-11(10)2)15(17)16(4)13-5-6-20(18,19)9-13/h7-8,13H,5-6,9H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide?
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide has a molecular weight of 295.40 g/mol, XLogP of 1.87, 2 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,2,4,5-tetramethylbenzamide is sourced from PubChem (CID 110763131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).