2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide

C14H19N5O6S2 — CID 16545352

IUPAC2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)NC3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C14H19N5O6S2/c1-18(2)27(23,24)11-3-4-12-13(7-11)19(17-16-12)25-8-14(20)15-10-5-6-26(21,22)9-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,15,20)
InChIKeySPYUBHYVWHUHMV-UHFFFAOYSA-N
MW417.47 g/mol
LogP-1.59
Rot. Bonds6

About 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide

2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16545352) has the molecular formula C14H19N5O6S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID16545352
Molecular FormulaC14H19N5O6S2
Molecular Weight417.47 g/mol
Exact Mass417.08
IUPAC Name2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)NC3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C14H19N5O6S2/c1-18(2)27(23,24)11-3-4-12-13(7-11)19(17-16-12)25-8-14(20)15-10-5-6-26(21,22)9-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,15,20)
InChIKeySPYUBHYVWHUHMV-UHFFFAOYSA-N
XLogP-1.59
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1-adamantyl)-2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxyacetamide
CID 3403053
4-[[2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]amino]-N,N-dimethylbenzamide
CID 24607409
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 6600704
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-7-yl]oxyacetamide
CID 52531110
N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 55390681
2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42961132
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771301
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4969037
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide (CID 16545352) is 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide is CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)NC3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SPYUBHYVWHUHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O6S2/c1-18(2)27(23,24)11-3-4-12-13(7-11)19(17-16-12)25-8-14(20)15-10-5-6-26(21,22)9-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,15,20).
What are the key properties of 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 417.47 g/mol, XLogP of -1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16545352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).