N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide

C14H16N4O3S — CID 56730207

IUPACN-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide
SMILESCc1ccc2nnc(C(=O)N(C)C3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C14H16N4O3S/c1-9-3-4-11-12(7-9)15-13(17-16-11)14(19)18(2)10-5-6-22(20,21)8-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPLMXITWKNRMMEG-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.59
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide (PubChem CID 56730207) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide
PubChem CID56730207
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide
SMILESCc1ccc2nnc(C(=O)N(C)C3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C14H16N4O3S/c1-9-3-4-11-12(7-9)15-13(17-16-11)14(19)18(2)10-5-6-22(20,21)8-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPLMXITWKNRMMEG-UHFFFAOYSA-N
XLogP0.59
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
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-dimethyl-1,3-benzoxazole-6-carboxamide
CID 110765232
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
4-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-oxo-1H-pyrimidine-6-carboxamide
CID 110332592
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198221
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide (CID 56730207) is N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide is Cc1ccc2nnc(C(=O)N(C)C3CCS(=O)(=O)C3)nc2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide?
The InChIKey is PLMXITWKNRMMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-3-4-11-12(7-9)15-13(17-16-11)14(19)18(2)10-5-6-22(20,21)8-10/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-1,2,4-benzotriazine-3-carboxamide is sourced from PubChem (CID 56730207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).