ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate

C17H22N2O3S — CID 138975368

IUPACethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate
SMILESCCO/C(=N\C(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H22N2O3S/c1-5-22-16(18-17(2,3)4)19-23(20,21)15-11-10-13-8-6-7-9-14(13)12-15/h6-12H,5H2,1-4H3,(H,18,19)
InChIKeyPTCHBCVJBVZMLP-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.31
Rot. Bonds3

About ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate

ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate (PubChem CID 138975368) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate.

Molecular Properties

Compound Nameethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate
PubChem CID138975368
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate
SMILESCCO/C(=N\C(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H22N2O3S/c1-5-22-16(18-17(2,3)4)19-23(20,21)15-11-10-13-8-6-7-9-14(13)12-15/h6-12H,5H2,1-4H3,(H,18,19)
InChIKeyPTCHBCVJBVZMLP-UHFFFAOYSA-N
XLogP3.31
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-ethyl-2-hydroxybutyl)naphthalene-2-sulfonamide
CID 65112958
ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate
CID 68510229
diethyl 2-naphthalen-2-ylsulfonylpropanedioate
CID 134066731
2-acetamido-2,3-dimethyl-N-naphthalen-2-ylsulfonylbutanamide
CID 14695780
ethyl [5-(naphthalen-2-ylsulfonylcarbamoyl)-2-pyridinyl] carbonate
CID 67749124
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
CID 91322492
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
ethyl naphthalene-2-sulfonate;iron
CID 87451141
ethyl 3-methyl-5-(naphthalen-2-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 169244642

Frequently Asked Questions

What is the IUPAC name of ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate?
The IUPAC name of ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate (CID 138975368) is ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate.
What is the SMILES notation for ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate?
The canonical SMILES for ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate is CCO/C(=N\C(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate?
The InChIKey is PTCHBCVJBVZMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-22-16(18-17(2,3)4)19-23(20,21)15-11-10-13-8-6-7-9-14(13)12-15/h6-12H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate?
ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate has a molecular weight of 334.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate is sourced from PubChem (CID 138975368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).