4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide

C13H16ClFN2O3S — CID 81453574

IUPAC4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide
SMILESCC1(C)CCCN1C(=O)c1cc(S(N)(=O)=O)cc(F)c1Cl
InChIInChI=1S/C13H16ClFN2O3S/c1-13(2)4-3-5-17(13)12(18)9-6-8(21(16,19)20)7-10(15)11(9)14/h6-7H,3-5H2,1-2H3,(H2,16,19,20)
InChIKeyMBKYVOHKKCBYDD-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.14
Rot. Bonds2

About 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide

4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide (PubChem CID 81453574) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide
PubChem CID81453574
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide
SMILESCC1(C)CCCN1C(=O)c1cc(S(N)(=O)=O)cc(F)c1Cl
InChIInChI=1S/C13H16ClFN2O3S/c1-13(2)4-3-5-17(13)12(18)9-6-8(21(16,19)20)7-10(15)11(9)14/h6-7H,3-5H2,1-2H3,(H2,16,19,20)
InChIKeyMBKYVOHKKCBYDD-UHFFFAOYSA-N
XLogP2.14
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-fluoro-N-methyl-5-sulfamoylbenzamide
CID 81454798
(2,4-diaminophenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63215793
(5-amino-2-methylphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63216056
(2,2-dimethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702642
5-(2,2-dimethylpyrrolidine-1-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 65387902
2-chloro-N-cyclopropyl-3-fluoro-N-methyl-5-sulfamoylbenzamide
CID 81454116
5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81461648
3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 63217868
4-chloro-3-fluoro-5-methylbenzenesulfonamide
CID 118838881
4-chloro-3-fluoro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 81454088
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 63215148
(2,2-dimethylpyrrolidin-1-yl)-(2-hydrazinylphenyl)methanone
CID 63218887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide (CID 81453574) is 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide is CC1(C)CCCN1C(=O)c1cc(S(N)(=O)=O)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide?
The InChIKey is MBKYVOHKKCBYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-13(2)4-3-5-17(13)12(18)9-6-8(21(16,19)20)7-10(15)11(9)14/h6-7H,3-5H2,1-2H3,(H2,16,19,20).
What are the key properties of 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide?
4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide has a molecular weight of 334.80 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 81453574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).