2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate

C14H22N2O4S — CID 138975303

IUPAC2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate
SMILESCc1ccc(S(=O)(=O)N/C(=N/C(C)(C)C)OCCO)cc1
InChIInChI=1S/C14H22N2O4S/c1-11-5-7-12(8-6-11)21(18,19)16-13(20-10-9-17)15-14(2,3)4/h5-8,17H,9-10H2,1-4H3,(H,15,16)
InChIKeyKEEIXAGGMKMLME-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.44
Rot. Bonds4

About 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate

2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate (PubChem CID 138975303) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate.

Molecular Properties

Compound Name2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate
PubChem CID138975303
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate
SMILESCc1ccc(S(=O)(=O)N/C(=N/C(C)(C)C)OCCO)cc1
InChIInChI=1S/C14H22N2O4S/c1-11-5-7-12(8-6-11)21(18,19)16-13(20-10-9-17)15-14(2,3)4/h5-8,17H,9-10H2,1-4H3,(H,15,16)
InChIKeyKEEIXAGGMKMLME-UHFFFAOYSA-N
XLogP1.44
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate
CID 138975368
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
CID 169235724
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate?
The IUPAC name of 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate (CID 138975303) is 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate.
What is the SMILES notation for 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate?
The canonical SMILES for 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate is Cc1ccc(S(=O)(=O)N/C(=N/C(C)(C)C)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate?
The InChIKey is KEEIXAGGMKMLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11-5-7-12(8-6-11)21(18,19)16-13(20-10-9-17)15-14(2,3)4/h5-8,17H,9-10H2,1-4H3,(H,15,16).
What are the key properties of 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate?
2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate has a molecular weight of 314.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate is sourced from PubChem (CID 138975303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).