N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide

C21H25NO4S — CID 110419530

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide
SMILESCOc1ccc(C(=O)NCCCC2CCS(=O)(=O)C2)cc1-c1ccccc1
InChIInChI=1S/C21H25NO4S/c1-26-20-10-9-18(14-19(20)17-7-3-2-4-8-17)21(23)22-12-5-6-16-11-13-27(24,25)15-16/h2-4,7-10,14,16H,5-6,11-13,15H2,1H3,(H,22,23)
InChIKeyMQZQFOFPSFYCRV-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.31
Rot. Bonds7

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide (PubChem CID 110419530) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide
PubChem CID110419530
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide
SMILESCOc1ccc(C(=O)NCCCC2CCS(=O)(=O)C2)cc1-c1ccccc1
InChIInChI=1S/C21H25NO4S/c1-26-20-10-9-18(14-19(20)17-7-3-2-4-8-17)21(23)22-12-5-6-16-11-13-27(24,25)15-16/h2-4,7-10,14,16H,5-6,11-13,15H2,1H3,(H,22,23)
InChIKeyMQZQFOFPSFYCRV-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.31
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

4-methoxy-N-(4-methoxybutyl)-3-phenylbenzamide
CID 49326379
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727
N-(3-cyclopentylpropyl)-3,4-dimethoxybenzamide
CID 38335556
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
CID 110417118
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 49487480
N-(3-imidazo[1,5-a]pyridin-3-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 110630969
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide (CID 110419530) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide is COc1ccc(C(=O)NCCCC2CCS(=O)(=O)C2)cc1-c1ccccc1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide?
The InChIKey is MQZQFOFPSFYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-26-20-10-9-18(14-19(20)17-7-3-2-4-8-17)21(23)22-12-5-6-16-11-13-27(24,25)15-16/h2-4,7-10,14,16H,5-6,11-13,15H2,1H3,(H,22,23).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide has a molecular weight of 387.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide is sourced from PubChem (CID 110419530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).