(2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium

C18H22ClFN3O3S+ — CID 9197276

IUPAC(2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)C[NH+](C)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C18H21ClFN3O3S/c1-22(2)27(25,26)14-7-4-6-13(10-14)21-18(24)12-23(3)11-15-16(19)8-5-9-17(15)20/h4-10H,11-12H2,1-3H3,(H,21,24)/p+1
InChIKeyXPCSZBIQCUELQN-UHFFFAOYSA-O
MW414.91 g/mol
LogP1.38
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium

(2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium (PubChem CID 9197276) has the molecular formula C18H22ClFN3O3S+ and a molecular weight of 414.91 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
PubChem CID9197276
Molecular FormulaC18H22ClFN3O3S+
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)C[NH+](C)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C18H21ClFN3O3S/c1-22(2)27(25,26)14-7-4-6-13(10-14)21-18(24)12-23(3)11-15-16(19)8-5-9-17(15)20/h4-10H,11-12H2,1-3H3,(H,21,24)/p+1
InChIKeyXPCSZBIQCUELQN-UHFFFAOYSA-O
XLogP1.38
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9197414
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253307
(3-chlorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9251237
2-(2,6-dichlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 51157673
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197307
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
(2-chloro-6-fluorophenyl)methyl-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2657931
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431466
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729171
(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 9197353
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197253

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium (CID 9197276) is (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium is CN(C)S(=O)(=O)c1cccc(NC(=O)C[NH+](C)Cc2c(F)cccc2Cl)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
The InChIKey is XPCSZBIQCUELQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClFN3O3S/c1-22(2)27(25,26)14-7-4-6-13(10-14)21-18(24)12-23(3)11-15-16(19)8-5-9-17(15)20/h4-10H,11-12H2,1-3H3,(H,21,24)/p+1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium has a molecular weight of 414.91 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9197276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).