4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide

C24H29Cl2NO4S — CID 2954169

IUPAC4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C24H29Cl2NO4S/c1-3-5-11-31-23-21(25)13-19(14-22(23)26)24(28)27(20-10-12-32(29,30)16-20)15-18-8-6-17(4-2)7-9-18/h6-9,13-14,20H,3-5,10-12,15-16H2,1-2H3
InChIKeyAVSGJUWRHLIJQN-UHFFFAOYSA-N
MW498.47 g/mol
LogP5.56
Rot. Bonds9

About 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide

4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide (PubChem CID 2954169) has the molecular formula C24H29Cl2NO4S and a molecular weight of 498.47 g/mol. Its IUPAC name is 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
PubChem CID2954169
Molecular FormulaC24H29Cl2NO4S
Molecular Weight498.47 g/mol
Exact Mass497.12
IUPAC Name4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C24H29Cl2NO4S/c1-3-5-11-31-23-21(25)13-19(14-22(23)26)24(28)27(20-10-12-32(29,30)16-20)15-18-8-6-17(4-2)7-9-18/h6-9,13-14,20H,3-5,10-12,15-16H2,1-2H3
InChIKeyAVSGJUWRHLIJQN-UHFFFAOYSA-N
XLogP5.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18848792
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 18848953
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18848954
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-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
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
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide?
The IUPAC name of 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide (CID 2954169) is 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide?
The canonical SMILES for 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide is CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide?
The InChIKey is AVSGJUWRHLIJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO4S/c1-3-5-11-31-23-21(25)13-19(14-22(23)26)24(28)27(20-10-12-32(29,30)16-20)15-18-8-6-17(4-2)7-9-18/h6-9,13-14,20H,3-5,10-12,15-16H2,1-2H3.
What are the key properties of 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide?
4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide has a molecular weight of 498.47 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide is sourced from PubChem (CID 2954169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).