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

C22H27Cl2NO5S — CID 40775794

IUPAC3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
SMILESCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C22H27Cl2NO5S/c1-3-4-5-9-29-21-19(23)11-16(12-20(21)24)22(26)25(13-18-7-6-15(2)30-18)17-8-10-31(27,28)14-17/h6-7,11-12,17H,3-5,8-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyIWISXHFZBNEWIG-QGZVFWFLSA-N
MW488.43 g/mol
LogP5.29
Rot. Bonds9

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

3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide (PubChem CID 40775794) has the molecular formula C22H27Cl2NO5S and a molecular weight of 488.43 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
PubChem CID40775794
Molecular FormulaC22H27Cl2NO5S
Molecular Weight488.43 g/mol
Exact Mass487.10
IUPAC Name3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
SMILESCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C22H27Cl2NO5S/c1-3-4-5-9-29-21-19(23)11-16(12-20(21)24)22(26)25(13-18-7-6-15(2)30-18)17-8-10-31(27,28)14-17/h6-7,11-12,17H,3-5,8-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyIWISXHFZBNEWIG-QGZVFWFLSA-N
XLogP5.29
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.29
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-(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
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-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
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-[(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-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide (CID 40775794) is 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide is CCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
The InChIKey is IWISXHFZBNEWIG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27Cl2NO5S/c1-3-4-5-9-29-21-19(23)11-16(12-20(21)24)22(26)25(13-18-7-6-15(2)30-18)17-8-10-31(27,28)14-17/h6-7,11-12,17H,3-5,8-10,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide has a molecular weight of 488.43 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide is sourced from PubChem (CID 40775794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).