3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C17H23ClN2O4S — CID 113127233

IUPAC3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN(C(C)=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O4S/c1-3-19(16-8-10-25(23,24)12-16)17(22)7-9-20(13(2)21)15-6-4-5-14(18)11-15/h4-6,11,16H,3,7-10,12H2,1-2H3
InChIKeyDAPKUHNQHUHCMG-UHFFFAOYSA-N
MW386.90 g/mol
LogP2.12
Rot. Bonds6

About 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 113127233) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID113127233
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC Name3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN(C(C)=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O4S/c1-3-19(16-8-10-25(23,24)12-16)17(22)7-9-20(13(2)21)15-6-4-5-14(18)11-15/h4-6,11,16H,3,7-10,12H2,1-2H3
InChIKeyDAPKUHNQHUHCMG-UHFFFAOYSA-N
XLogP2.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113128927
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113126878
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113118428
3-(N-acetyl-3,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113135537
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60507014
2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
N-(3-chlorophenyl)-N-propylacetamide
CID 174491562

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 113127233) is 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(C(=O)CCN(C(C)=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is DAPKUHNQHUHCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-3-19(16-8-10-25(23,24)12-16)17(22)7-9-20(13(2)21)15-6-4-5-14(18)11-15/h4-6,11,16H,3,7-10,12H2,1-2H3.
What are the key properties of 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 386.90 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 113127233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).