3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide

C16H21Cl2NO4S — CID 18848405

IUPAC3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
SMILESCCCCCOc1c(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C16H21Cl2NO4S/c1-2-3-4-6-23-15-13(17)8-11(9-14(15)18)16(20)19-12-5-7-24(21,22)10-12/h8-9,12H,2-7,10H2,1H3,(H,19,20)
InChIKeyZJYGRCCARLYLRE-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.48
Rot. Bonds7

About 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide (PubChem CID 18848405) has the molecular formula C16H21Cl2NO4S and a molecular weight of 394.32 g/mol. Its IUPAC name is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
PubChem CID18848405
Molecular FormulaC16H21Cl2NO4S
Molecular Weight394.32 g/mol
Exact Mass393.06
IUPAC Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
SMILESCCCCCOc1c(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C16H21Cl2NO4S/c1-2-3-4-6-23-15-13(17)8-11(9-14(15)18)16(20)19-12-5-7-24(21,22)10-12/h8-9,12H,2-7,10H2,1H3,(H,19,20)
InChIKeyZJYGRCCARLYLRE-UHFFFAOYSA-N
XLogP3.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethoxy-4-propoxybenzamide
CID 51923190
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18848954
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-[(4-propan-2-ylphenyl)methyl]benzamide
CID 18848953
3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide
CID 63924264
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide?
The IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide (CID 18848405) is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide is CCCCCOc1c(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide?
The InChIKey is ZJYGRCCARLYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO4S/c1-2-3-4-6-23-15-13(17)8-11(9-14(15)18)16(20)19-12-5-7-24(21,22)10-12/h8-9,12H,2-7,10H2,1H3,(H,19,20).
What are the key properties of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide?
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide has a molecular weight of 394.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide is sourced from PubChem (CID 18848405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).