3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide

C24H29Cl2NO5S — CID 18848866

IUPAC3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
SMILESCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C24H29Cl2NO5S/c1-3-4-5-11-32-23-21(25)13-18(14-22(23)26)24(28)27(19-10-12-33(29,30)16-19)15-17-6-8-20(31-2)9-7-17/h6-9,13-14,19H,3-5,10-12,15-16H2,1-2H3
InChIKeyUYRQAHOHPQSDHL-UHFFFAOYSA-N
MW514.47 g/mol
LogP5.40
Rot. Bonds10

About 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide (PubChem CID 18848866) has the molecular formula C24H29Cl2NO5S and a molecular weight of 514.47 g/mol. Its IUPAC name is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
PubChem CID18848866
Molecular FormulaC24H29Cl2NO5S
Molecular Weight514.47 g/mol
Exact Mass513.11
IUPAC Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
SMILESCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C24H29Cl2NO5S/c1-3-4-5-11-32-23-21(25)13-18(14-22(23)26)24(28)27(19-10-12-33(29,30)16-19)15-17-6-8-20(31-2)9-7-17/h6-9,13-14,19H,3-5,10-12,15-16H2,1-2H3
InChIKeyUYRQAHOHPQSDHL-UHFFFAOYSA-N
XLogP5.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18848954
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 18848953
4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18848792
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 40775794
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 18880218
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
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
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide?
The IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide (CID 18848866) is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide is CCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide?
The InChIKey is UYRQAHOHPQSDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO5S/c1-3-4-5-11-32-23-21(25)13-18(14-22(23)26)24(28)27(19-10-12-33(29,30)16-19)15-17-6-8-20(31-2)9-7-17/h6-9,13-14,19H,3-5,10-12,15-16H2,1-2H3.
What are the key properties of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide?
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide has a molecular weight of 514.47 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide is sourced from PubChem (CID 18848866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).