tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium

C14H23ClN3O3S+ — CID 8904455

IUPACtert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH2+]C(C)(C)C)c1
InChIInChI=1S/C14H22ClN3O3S/c1-14(2,3)16-9-13(19)17-12-8-10(6-7-11(12)15)22(20,21)18(4)5/h6-8,16H,9H2,1-5H3,(H,17,19)/p+1
InChIKeyJBDUFZDZYOXYGW-UHFFFAOYSA-O
MW348.88 g/mol
LogP0.89
Rot. Bonds5

About tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium

tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium (PubChem CID 8904455) has the molecular formula C14H23ClN3O3S+ and a molecular weight of 348.88 g/mol. Its IUPAC name is tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium
PubChem CID8904455
Molecular FormulaC14H23ClN3O3S+
Molecular Weight348.88 g/mol
Exact Mass348.11
IUPAC Nametert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH2+]C(C)(C)C)c1
InChIInChI=1S/C14H22ClN3O3S/c1-14(2,3)16-9-13(19)17-12-8-10(6-7-11(12)15)22(20,21)18(4)5/h6-8,16H,9H2,1-5H3,(H,17,19)/p+1
InChIKeyJBDUFZDZYOXYGW-UHFFFAOYSA-O
XLogP0.89
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]-propan-2-ylazanium
CID 8867441
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 3985158
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-(N-methylanilino)propanamide
CID 51170623
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7434668
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(cyclooctylamino)acetamide
CID 9265560
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4804966
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 7817850
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 4869977
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3513683
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4983753

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium?
The IUPAC name of tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium (CID 8904455) is tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium.
What is the SMILES notation for tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium?
The canonical SMILES for tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH2+]C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium?
The InChIKey is JBDUFZDZYOXYGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22ClN3O3S/c1-14(2,3)16-9-13(19)17-12-8-10(6-7-11(12)15)22(20,21)18(4)5/h6-8,16H,9H2,1-5H3,(H,17,19)/p+1.
What are the key properties of tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium?
tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium has a molecular weight of 348.88 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 8904455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).