3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide

C18H19Cl2NO4S2 — CID 41077888

IUPAC3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
SMILESCCOc1c(Cl)cc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C18H19Cl2NO4S2/c1-2-25-17-15(19)8-12(9-16(17)20)18(22)21(10-14-4-3-6-26-14)13-5-7-27(23,24)11-13/h3-4,6,8-9,13H,2,5,7,10-11H2,1H3/t13-/m1/s1
InChIKeyANBNGDJQGSFIBE-CYBMUJFWSA-N
MW448.39 g/mol
LogP4.28
Rot. Bonds6

About 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide

3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 41077888) has the molecular formula C18H19Cl2NO4S2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
PubChem CID41077888
Molecular FormulaC18H19Cl2NO4S2
Molecular Weight448.39 g/mol
Exact Mass447.01
IUPAC Name3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
SMILESCCOc1c(Cl)cc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C18H19Cl2NO4S2/c1-2-25-17-15(19)8-12(9-16(17)20)18(22)21(10-14-4-3-6-26-14)13-5-7-27(23,24)11-13/h3-4,6,8-9,13H,2,5,7,10-11H2,1H3/t13-/m1/s1
InChIKeyANBNGDJQGSFIBE-CYBMUJFWSA-N
XLogP4.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3819735
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 3366238
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 7123427
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 3830726
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 41067864

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide (CID 41077888) is 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide is CCOc1c(Cl)cc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is ANBNGDJQGSFIBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S2/c1-2-25-17-15(19)8-12(9-16(17)20)18(22)21(10-14-4-3-6-26-14)13-5-7-27(23,24)11-13/h3-4,6,8-9,13H,2,5,7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide?
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 448.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 41077888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).