N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide

C21H23F3N2O3S — CID 166330291

IUPACN-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCCC2c2cc(F)ccc2F)ccc1F
InChIInChI=1S/C21H23F3N2O3S/c1-21(2,3)25-30(28,29)19-11-13(6-8-17(19)24)20(27)26-10-4-5-18(26)15-12-14(22)7-9-16(15)23/h6-9,11-12,18,25H,4-5,10H2,1-3H3
InChIKeyUDVRBBSKALLZBG-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.16
Rot. Bonds4

About N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide

N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide (PubChem CID 166330291) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide
PubChem CID166330291
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC NameN-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCCC2c2cc(F)ccc2F)ccc1F
InChIInChI=1S/C21H23F3N2O3S/c1-21(2,3)25-30(28,29)19-11-13(6-8-17(19)24)20(27)26-10-4-5-18(26)15-12-14(22)7-9-16(15)23/h6-9,11-12,18,25H,4-5,10H2,1-3H3
InChIKeyUDVRBBSKALLZBG-UHFFFAOYSA-N
XLogP4.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-methyl-5-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166231310
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863
(5-tert-butyl-1,3-oxazol-2-yl)-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]methanone
CID 166274673
3-(tert-butylsulfamoyl)-4-fluoro-N-methylbenzamide
CID 47165468
(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364995
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
6-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 166330239
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
2-fluoro-N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 154750779
N-ethyl-4-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 32626765

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide (CID 166330291) is N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCCC2c2cc(F)ccc2F)ccc1F.
What is the InChIKey of N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide?
The InChIKey is UDVRBBSKALLZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-21(2,3)25-30(28,29)19-11-13(6-8-17(19)24)20(27)26-10-4-5-18(26)15-12-14(22)7-9-16(15)23/h6-9,11-12,18,25H,4-5,10H2,1-3H3.
What are the key properties of N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide?
N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 166330291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).