[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium

C17H25ClN3O5S+ — CID 2549100

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1cc(Cl)ccc1OC)CC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O5S/c1-3-21(9-16(22)19-13-6-7-27(24,25)11-13)10-17(23)20-14-8-12(18)4-5-15(14)26-2/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,19,22)(H,20,23)/p+1/t13-/m0/s1
InChIKeyOIYWTJJKOONBGR-ZDUSSCGKSA-O
MW418.92 g/mol
LogP-0.50
Rot. Bonds8

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium (PubChem CID 2549100) has the molecular formula C17H25ClN3O5S+ and a molecular weight of 418.92 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
PubChem CID2549100
Molecular FormulaC17H25ClN3O5S+
Molecular Weight418.92 g/mol
Exact Mass418.12
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1cc(Cl)ccc1OC)CC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O5S/c1-3-21(9-16(22)19-13-6-7-27(24,25)11-13)10-17(23)20-14-8-12(18)4-5-15(14)26-2/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,19,22)(H,20,23)/p+1/t13-/m0/s1
InChIKeyOIYWTJJKOONBGR-ZDUSSCGKSA-O
XLogP-0.50
TPSA106.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2549104
N-(5-chloro-2-methoxyphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51721755
1-N-(5-chloro-2-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138227
1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977981
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 94813762
[2-(2,5-dichloroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029618
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113165063
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260898
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium (CID 2549100) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1cc(Cl)ccc1OC)CC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
The InChIKey is OIYWTJJKOONBGR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H24ClN3O5S/c1-3-21(9-16(22)19-13-6-7-27(24,25)11-13)10-17(23)20-14-8-12(18)4-5-15(14)26-2/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,19,22)(H,20,23)/p+1/t13-/m0/s1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium has a molecular weight of 418.92 g/mol, XLogP of -0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 2549100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).