3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide

C21H23Cl2NO6S — CID 35180918

IUPAC3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C21H23Cl2NO6S/c1-28-18-5-4-13(8-19(18)29-2)11-24(15-6-7-31(26,27)12-15)21(25)14-9-16(22)20(30-3)17(23)10-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyWKIYCTNOHOQPOV-HNNXBMFYSA-N
MW488.39 g/mol
LogP3.85
Rot. Bonds7

About 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide

3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide (PubChem CID 35180918) has the molecular formula C21H23Cl2NO6S and a molecular weight of 488.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
PubChem CID35180918
Molecular FormulaC21H23Cl2NO6S
Molecular Weight488.39 g/mol
Exact Mass487.06
IUPAC Name3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C21H23Cl2NO6S/c1-28-18-5-4-13(8-19(18)29-2)11-24(15-6-7-31(26,27)12-15)21(25)14-9-16(22)20(30-3)17(23)10-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyWKIYCTNOHOQPOV-HNNXBMFYSA-N
XLogP3.85
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 17014014
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 41067864
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315980
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide (CID 35180918) is 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide is COc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide?
The InChIKey is WKIYCTNOHOQPOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23Cl2NO6S/c1-28-18-5-4-13(8-19(18)29-2)11-24(15-6-7-31(26,27)12-15)21(25)14-9-16(22)20(30-3)17(23)10-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide?
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide has a molecular weight of 488.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 35180918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).