2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C18H26ClN3O5S — CID 4968243

IUPAC2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)Nc1cc(C)c(Cl)cc1OC)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26ClN3O5S/c1-4-22(9-17(23)20-13-5-6-28(25,26)11-13)10-18(24)21-15-7-12(2)14(19)8-16(15)27-3/h7-8,13H,4-6,9-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyNNQKPVMXDIRMPV-UHFFFAOYSA-N
MW431.94 g/mol
LogP1.22
Rot. Bonds8

About 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4968243) has the molecular formula C18H26ClN3O5S and a molecular weight of 431.94 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4968243
Molecular FormulaC18H26ClN3O5S
Molecular Weight431.94 g/mol
Exact Mass431.13
IUPAC Name2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)Nc1cc(C)c(Cl)cc1OC)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26ClN3O5S/c1-4-22(9-17(23)20-13-5-6-28(25,26)11-13)10-18(24)21-15-7-12(2)14(19)8-16(15)27-3/h7-8,13H,4-6,9-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyNNQKPVMXDIRMPV-UHFFFAOYSA-N
XLogP1.22
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N~1~-{2-[(3-chlorobenzyl)thio]ethyl}-N~2~-(2-methoxy-5-methylphenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2283477
N~1~-{2-[(2-chlorobenzyl)thio]ethyl}-N~2~-(2-methoxyphenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2287010
N~1~-{2-[(4-chlorobenzyl)thio]ethyl}-N~2~-(2-methoxyphenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2911605
2-(4-chloro-2-methoxy-5-methylanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4789987
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 16250928
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 2335619
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9509095
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 16277493
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylacetamide
CID 734363
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(cyanomethyl)sulfanyl]acetamide
CID 1642477
N-{2-[(3-chlorobenzyl)sulfanyl]ethyl}-2-[2-methoxy(methylsulfonyl)anilino]acetamide
CID 1739993
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,5-dioxo-1-pyrrolidinyl)butanamide
CID 2219838

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4968243) is 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CCN(CC(=O)Nc1cc(C)c(Cl)cc1OC)CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is NNQKPVMXDIRMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O5S/c1-4-22(9-17(23)20-13-5-6-28(25,26)11-13)10-18(24)21-15-7-12(2)14(19)8-16(15)27-3/h7-8,13H,4-6,9-11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 431.94 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4968243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).