tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate

C15H22N6O6S — CID 170452667

IUPACtert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate
SMILESCN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)N/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N6O6S/c1-15(2,3)27-14(24)19-12(16)18-13(23)20-28(25,26)10-9(7-6-8-17-10)11(22)21(4)5/h6-8H,1-5H3,(H4,16,18,19,20,23,24)
InChIKeyMOYWIEZAOJRJKL-UHFFFAOYSA-N
MW414.44 g/mol
LogP0.02
Rot. Bonds3

About tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate

tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate (PubChem CID 170452667) has the molecular formula C15H22N6O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate
PubChem CID170452667
Molecular FormulaC15H22N6O6S
Molecular Weight414.44 g/mol
Exact Mass414.13
IUPAC Nametert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate
SMILESCN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)N/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N6O6S/c1-15(2,3)27-14(24)19-12(16)18-13(23)20-28(25,26)10-9(7-6-8-17-10)11(22)21(4)5/h6-8H,1-5H3,(H4,16,18,19,20,23,24)
InChIKeyMOYWIEZAOJRJKL-UHFFFAOYSA-N
XLogP0.02
TPSA173.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67617129
3-(dimethylcarbamoyl)pyridine-2-sulfonyl fluoride
CID 139015622
tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780
2-(tert-butylsulfamoyl)pyridine-3-carboxylic acid
CID 70384497
[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
CID 154017837
2-[(5-methoxy-3-pyridinyl)-methylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 167949172
4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
CID 91826295
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
CID 123430572
tert-butyl N-[2-[(3-carbamoyl-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 141414305
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67709902
2-[(4-chloro-1H-indazol-5-yl)sulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 166365288
2-(dimethylamino)-N,N-dimethylpyridine-3-carboxamide
CID 53015798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate (CID 170452667) is tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate is CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)N/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate?
The InChIKey is MOYWIEZAOJRJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O6S/c1-15(2,3)27-14(24)19-12(16)18-13(23)20-28(25,26)10-9(7-6-8-17-10)11(22)21(4)5/h6-8H,1-5H3,(H4,16,18,19,20,23,24).
What are the key properties of tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate has a molecular weight of 414.44 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-[[3-(dimethylcarbamoyl)-2-pyridinyl]sulfonylcarbamoylamino]methylidene]carbamate is sourced from PubChem (CID 170452667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).