2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H24ClN3O5S — CID 2549104

IUPAC2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCN(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)/t13-/m1/s1
InChIKeyOIYWTJJKOONBGR-CYBMUJFWSA-N
MW417.92 g/mol
LogP0.91
Rot. Bonds8

About 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 2549104) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID2549104
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Name2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCN(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)/t13-/m1/s1
InChIKeyOIYWTJJKOONBGR-CYBMUJFWSA-N
XLogP0.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide 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]-ethylazanium
CID 2549100
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
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
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113165063
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61013224
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 9029907
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
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18144581
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
CID 24565573
1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 94813762

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 2549104) is 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CCN(CC(=O)Nc1cc(Cl)ccc1OC)CC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is OIYWTJJKOONBGR-CYBMUJFWSA-N. 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)/t13-/m1/s1.
What are the key properties of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 417.92 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 2549104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).