3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide

C23H29Cl2NO5S — CID 18880218

IUPAC3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C23H29Cl2NO5S/c1-3-4-5-6-10-30-22-20(24)12-17(13-21(22)25)23(27)26(14-19-8-7-16(2)31-19)18-9-11-32(28,29)15-18/h7-8,12-13,18H,3-6,9-11,14-15H2,1-2H3
InChIKeyQAHHCHQDGHRYBQ-UHFFFAOYSA-N
MW502.46 g/mol
LogP5.68
Rot. Bonds10

About 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 18880218) has the molecular formula C23H29Cl2NO5S and a molecular weight of 502.46 g/mol. Its IUPAC name is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
PubChem CID18880218
Molecular FormulaC23H29Cl2NO5S
Molecular Weight502.46 g/mol
Exact Mass501.11
IUPAC Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C23H29Cl2NO5S/c1-3-4-5-6-10-30-22-20(24)12-17(13-21(22)25)23(27)26(14-19-8-7-16(2)31-19)18-9-11-32(28,29)15-18/h7-8,12-13,18H,3-6,9-11,14-15H2,1-2H3
InChIKeyQAHHCHQDGHRYBQ-UHFFFAOYSA-N
XLogP5.68
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.68
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

3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 40775794
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
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
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18848792
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide
CID 55377242

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 18880218) is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide is CCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide?
The InChIKey is QAHHCHQDGHRYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2NO5S/c1-3-4-5-6-10-30-22-20(24)12-17(13-21(22)25)23(27)26(14-19-8-7-16(2)31-19)18-9-11-32(28,29)15-18/h7-8,12-13,18H,3-6,9-11,14-15H2,1-2H3.
What are the key properties of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide?
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 502.46 g/mol, XLogP of 5.68, 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)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 18880218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).