4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide

C13H15ClF3NO4S2 — CID 46557060

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO4S2/c1-2-18(9-5-6-23(19,20)8-9)24(21,22)10-3-4-12(14)11(7-10)13(15,16)17/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyBOMWQGZSHZNRAG-UHFFFAOYSA-N
MW405.85 g/mol
LogP2.56
Rot. Bonds4

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46557060) has the molecular formula C13H15ClF3NO4S2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID46557060
Molecular FormulaC13H15ClF3NO4S2
Molecular Weight405.85 g/mol
Exact Mass405.01
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO4S2/c1-2-18(9-5-6-23(19,20)8-9)24(21,22)10-3-4-12(14)11(7-10)13(15,16)17/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyBOMWQGZSHZNRAG-UHFFFAOYSA-N
XLogP2.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 18170868
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-sulfonamide
CID 60716041
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpyridine-3-sulfonamide
CID 94151657
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
5-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylimidazole-4-sulfonamide
CID 60745540
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
CID 18229386
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 42912908
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide (CID 46557060) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BOMWQGZSHZNRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO4S2/c1-2-18(9-5-6-23(19,20)8-9)24(21,22)10-3-4-12(14)11(7-10)13(15,16)17/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 405.85 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46557060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).