N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide

C23H25F3N4O2S2 — CID 154623487

IUPACN-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1=NS(F)(F)C=C1NCc1c(F)cccc1CN1C2CCC1CC2)c1ccccc1
InChIInChI=1S/C23H25F3N4O2S2/c24-21-8-4-5-16(14-30-17-9-10-18(30)12-11-17)20(21)13-27-22-15-33(25,26)28-23(22)29-34(31,32)19-6-2-1-3-7-19/h1-8,15,17-18,27H,9-14H2,(H,28,29)
InChIKeyZILZHYUCERLLNF-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.76
Rot. Bonds7

About N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide

N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide (PubChem CID 154623487) has the molecular formula C23H25F3N4O2S2 and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide
PubChem CID154623487
Molecular FormulaC23H25F3N4O2S2
Molecular Weight510.61 g/mol
Exact Mass510.14
IUPAC NameN-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1=NS(F)(F)C=C1NCc1c(F)cccc1CN1C2CCC1CC2)c1ccccc1
InChIInChI=1S/C23H25F3N4O2S2/c24-21-8-4-5-16(14-30-17-9-10-18(30)12-11-17)20(21)13-27-22-15-33(25,26)28-23(22)29-34(31,32)19-6-2-1-3-7-19/h1-8,15,17-18,27H,9-14H2,(H,28,29)
InChIKeyZILZHYUCERLLNF-UHFFFAOYSA-N
XLogP4.76
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide with MolForge

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Related Compounds

5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide
CID 146430478
(5R)-8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 66807176
tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 146878100
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
4-[[2-(2-azabicyclo[2.1.1]hex-3-en-2-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155061407
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206103
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 50766373
N-(6-fluoro-2-pyridinyl)-5-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-4-methylthiophene-2-sulfonamide
CID 146430509
4-chloro-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 4770418

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide (CID 154623487) is N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide is O=S(=O)(NC1=NS(F)(F)C=C1NCc1c(F)cccc1CN1C2CCC1CC2)c1ccccc1.
What is the InChIKey of N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide?
The InChIKey is ZILZHYUCERLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S2/c24-21-8-4-5-16(14-30-17-9-10-18(30)12-11-17)20(21)13-27-22-15-33(25,26)28-23(22)29-34(31,32)19-6-2-1-3-7-19/h1-8,15,17-18,27H,9-14H2,(H,28,29).
What are the key properties of N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide?
N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide has a molecular weight of 510.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-1,1-difluoro-1,2-thiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 154623487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).