N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide

C21H25NO4S — CID 3639548

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H25NO4S/c1-2-12-26-20-10-6-9-18(14-20)21(23)22(15-17-7-4-3-5-8-17)19-11-13-27(24,25)16-19/h3-10,14,19H,2,11-13,15-16H2,1H3
InChIKeyMANMWNRNKXZAOP-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.30
Rot. Bonds7

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide (PubChem CID 3639548) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide
PubChem CID3639548
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H25NO4S/c1-2-12-26-20-10-6-9-18(14-20)21(23)22(15-17-7-4-3-5-8-17)19-11-13-27(24,25)16-19/h3-10,14,19H,2,11-13,15-16H2,1H3
InChIKeyMANMWNRNKXZAOP-UHFFFAOYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide (CID 3639548) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide is CCCOc1cccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
The InChIKey is MANMWNRNKXZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-2-12-26-20-10-6-9-18(14-20)21(23)22(15-17-7-4-3-5-8-17)19-11-13-27(24,25)16-19/h3-10,14,19H,2,11-13,15-16H2,1H3.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide has a molecular weight of 387.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-propoxybenzamide is sourced from PubChem (CID 3639548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).