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

C21H25Cl2NO5S — CID 40775792

IUPAC4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C21H25Cl2NO5S/c1-3-4-8-28-20-18(22)10-15(11-19(20)23)21(25)24(12-17-6-5-14(2)29-17)16-7-9-30(26,27)13-16/h5-6,10-11,16H,3-4,7-9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyYSZVSAWUFYMGEV-MRXNPFEDSA-N
MW474.41 g/mol
LogP4.90
Rot. Bonds8

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

4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 40775792) has the molecular formula C21H25Cl2NO5S and a molecular weight of 474.41 g/mol. Its IUPAC name is 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
PubChem CID40775792
Molecular FormulaC21H25Cl2NO5S
Molecular Weight474.41 g/mol
Exact Mass473.08
IUPAC Name4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C21H25Cl2NO5S/c1-3-4-8-28-20-18(22)10-15(11-19(20)23)21(25)24(12-17-6-5-14(2)29-17)16-7-9-30(26,27)13-16/h5-6,10-11,16H,3-4,7-9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyYSZVSAWUFYMGEV-MRXNPFEDSA-N
XLogP4.90
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.90
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
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-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
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
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
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
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 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The IUPAC name of 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 40775792) is 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The canonical SMILES for 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide is CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The InChIKey is YSZVSAWUFYMGEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25Cl2NO5S/c1-3-4-8-28-20-18(22)10-15(11-19(20)23)21(25)24(12-17-6-5-14(2)29-17)16-7-9-30(26,27)13-16/h5-6,10-11,16H,3-4,7-9,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 474.41 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 40775792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).