[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium

C23H30N3O3S+ — CID 8711752

IUPAC[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)C[NH+](C)CC(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-17-4-5-18(2)21(14-17)30-20-8-6-19(7-9-20)24-22(27)15-25(3)16-23(28)26-10-12-29-13-11-26/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)/p+1
InChIKeyMCEWLKJDXBATGZ-UHFFFAOYSA-O
MW428.58 g/mol
LogP1.77
Rot. Bonds7

About [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium

[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium (PubChem CID 8711752) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium.

Molecular Properties

Compound Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
PubChem CID8711752
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)C[NH+](C)CC(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-17-4-5-18(2)21(14-17)30-20-8-6-19(7-9-20)24-22(27)15-25(3)16-23(28)26-10-12-29-13-11-26/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)/p+1
InChIKeyMCEWLKJDXBATGZ-UHFFFAOYSA-O
XLogP1.77
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium with MolForge

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Related Compounds

methyl-[2-(4-methylanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8588773
[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711576
methyl-(2-morpholin-4-yl-2-oxoethyl)-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8711428
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711432
[2-(3,5-dichloroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711406
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433370
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711400
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
methyl-(2-morpholin-4-yl-2-oxoethyl)-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8693187
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]cyclopropanecarboxamide
CID 7925847
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711560

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
The IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium (CID 8711752) is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium.
What is the SMILES notation for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
The canonical SMILES for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium is Cc1ccc(C)c(Sc2ccc(NC(=O)C[NH+](C)CC(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
The InChIKey is MCEWLKJDXBATGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-17-4-5-18(2)21(14-17)30-20-8-6-19(7-9-20)24-22(27)15-25(3)16-23(28)26-10-12-29-13-11-26/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)/p+1.
What are the key properties of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium has a molecular weight of 428.58 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium is sourced from PubChem (CID 8711752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).