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

C22H25Cl2NO6S — CID 41064861

IUPAC3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
SMILESCCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C22H25Cl2NO6S/c1-4-31-21-17(23)10-15(11-18(21)24)22(26)25(16-7-8-32(27,28)13-16)12-14-5-6-19(29-2)20(9-14)30-3/h5-6,9-11,16H,4,7-8,12-13H2,1-3H3/t16-/m0/s1
InChIKeyULPHWSAURSHIGP-INIZCTEOSA-N
MW502.42 g/mol
LogP4.24
Rot. Bonds8

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

3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide (PubChem CID 41064861) has the molecular formula C22H25Cl2NO6S and a molecular weight of 502.42 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
PubChem CID41064861
Molecular FormulaC22H25Cl2NO6S
Molecular Weight502.42 g/mol
Exact Mass501.08
IUPAC Name3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
SMILESCCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C22H25Cl2NO6S/c1-4-31-21-17(23)10-15(11-18(21)24)22(26)25(16-7-8-32(27,28)13-16)12-14-5-6-19(29-2)20(9-14)30-3/h5-6,9-11,16H,4,7-8,12-13H2,1-3H3/t16-/m0/s1
InChIKeyULPHWSAURSHIGP-INIZCTEOSA-N
XLogP4.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.24
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-methoxybenzamide
CID 35180918
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888
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-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169
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-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234

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-ethoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide (CID 41064861) is 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide is CCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide?
The InChIKey is ULPHWSAURSHIGP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25Cl2NO6S/c1-4-31-21-17(23)10-15(11-18(21)24)22(26)25(16-7-8-32(27,28)13-16)12-14-5-6-19(29-2)20(9-14)30-3/h5-6,9-11,16H,4,7-8,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide?
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide has a molecular weight of 502.42 g/mol, XLogP of 4.24, 8 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-ethoxybenzamide is sourced from PubChem (CID 41064861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).