[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium

C18H20Cl2N3O2S+ — CID 9041896

IUPAC[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1SCC(N)=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O2S/c1-23(9-12-6-7-13(19)14(20)8-12)10-18(25)22-15-4-2-3-5-16(15)26-11-17(21)24/h2-8H,9-11H2,1H3,(H2,21,24)(H,22,25)/p+1
InChIKeyDEAMLAMGMLETHR-UHFFFAOYSA-O
MW413.35 g/mol
LogP2.22
Rot. Bonds8

About [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium

[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium (PubChem CID 9041896) has the molecular formula C18H20Cl2N3O2S+ and a molecular weight of 413.35 g/mol. Its IUPAC name is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
PubChem CID9041896
Molecular FormulaC18H20Cl2N3O2S+
Molecular Weight413.35 g/mol
Exact Mass412.06
IUPAC Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1SCC(N)=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O2S/c1-23(9-12-6-7-13(19)14(20)8-12)10-18(25)22-15-4-2-3-5-16(15)26-11-17(21)24/h2-8H,9-11H2,1H3,(H2,21,24)(H,22,25)/p+1
InChIKeyDEAMLAMGMLETHR-UHFFFAOYSA-O
XLogP2.22
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 2658737
2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetamide
CID 27717418
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9041753
2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997047
(3,4-dichlorophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714126
2-[2-[(3-chloro-4-methylphenyl)methylamino]phenyl]sulfanylacetamide
CID 106816431
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
[2-(3-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 9251576
2-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068061
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9041843
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9043953

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium (CID 9041896) is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccccc1SCC(N)=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium?
The InChIKey is DEAMLAMGMLETHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19Cl2N3O2S/c1-23(9-12-6-7-13(19)14(20)8-12)10-18(25)22-15-4-2-3-5-16(15)26-11-17(21)24/h2-8H,9-11H2,1H3,(H2,21,24)(H,22,25)/p+1.
What are the key properties of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium?
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium has a molecular weight of 413.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9041896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).