N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide

C15H19F2NO3S — CID 18573594

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
SMILESCCCCN(C(=O)c1c(F)cccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19F2NO3S/c1-2-3-8-18(11-7-9-22(20,21)10-11)15(19)14-12(16)5-4-6-13(14)17/h4-6,11H,2-3,7-10H2,1H3
InChIKeyJJUMFIUAGWPSSR-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.39
Rot. Bonds5

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide (PubChem CID 18573594) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
PubChem CID18573594
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
SMILESCCCCN(C(=O)c1c(F)cccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19F2NO3S/c1-2-3-8-18(11-7-9-22(20,21)10-11)15(19)14-12(16)5-4-6-13(14)17/h4-6,11H,2-3,7-10H2,1H3
InChIKeyJJUMFIUAGWPSSR-UHFFFAOYSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 134026793
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide (CID 18573594) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide is CCCCN(C(=O)c1c(F)cccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
The InChIKey is JJUMFIUAGWPSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c1-2-3-8-18(11-7-9-22(20,21)10-11)15(19)14-12(16)5-4-6-13(14)17/h4-6,11H,2-3,7-10H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide has a molecular weight of 331.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 18573594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).