N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide

C15H18F3NO5S2 — CID 55573266

IUPACN-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
SMILESCCCN(C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3NO5S2/c1-2-8-19(12-7-9-25(21,22)10-12)14(20)11-3-5-13(6-4-11)26(23,24)15(16,17)18/h3-6,12H,2,7-10H2,1H3
InChIKeyFYSCKMJGZDHENJ-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.02
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide

N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 55573266) has the molecular formula C15H18F3NO5S2 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
PubChem CID55573266
Molecular FormulaC15H18F3NO5S2
Molecular Weight413.44 g/mol
Exact Mass413.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
SMILESCCCN(C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3NO5S2/c1-2-8-19(12-7-9-25(21,22)10-12)14(20)11-3-5-13(6-4-11)26(23,24)15(16,17)18/h3-6,12H,2,7-10H2,1H3
InChIKeyFYSCKMJGZDHENJ-UHFFFAOYSA-N
XLogP2.02
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 112792192
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 55984401
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide (CID 55573266) is N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide is CCCN(C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is FYSCKMJGZDHENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S2/c1-2-8-19(12-7-9-25(21,22)10-12)14(20)11-3-5-13(6-4-11)26(23,24)15(16,17)18/h3-6,12H,2,7-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 413.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 55573266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).