[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C18H19ClN3OS+ — CID 2699474

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22(11-13-3-7-16(24-2)8-4-13)12-18(23)21-17-9-15(19)6-5-14(17)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyLBVBRNYCWAMEBQ-UHFFFAOYSA-O
MW360.89 g/mol
LogP2.59
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 2699474) has the molecular formula C18H19ClN3OS+ and a molecular weight of 360.89 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID2699474
Molecular FormulaC18H19ClN3OS+
Molecular Weight360.89 g/mol
Exact Mass360.09
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22(11-13-3-7-16(24-2)8-4-13)12-18(23)21-17-9-15(19)6-5-14(17)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyLBVBRNYCWAMEBQ-UHFFFAOYSA-O
XLogP2.59
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136464
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9222357
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658601
[2-(2-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 2658737
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797642
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028520
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886
N-(5-chloro-2-cyanophenyl)-2-(4-sulfanylphenyl)acetamide
CID 107031090

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 2699474) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is LBVBRNYCWAMEBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3OS/c1-22(11-13-3-7-16(24-2)8-4-13)12-18(23)21-17-9-15(19)6-5-14(17)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 360.89 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 2699474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).