N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide

C20H20ClFN2O3S — CID 156602163

IUPACN-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
SMILESO=C(Cc1c(F)cccc1Cl)N1CC2CC1CC2NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20ClFN2O3S/c21-17-7-4-8-18(22)16(17)11-20(25)24-12-13-9-14(24)10-19(13)23-28(26,27)15-5-2-1-3-6-15/h1-8,13-14,19,23H,9-12H2
InChIKeyUFFUEDNPTKGLOC-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.99
Rot. Bonds5

About N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide

N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide (PubChem CID 156602163) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
PubChem CID156602163
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC NameN-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
SMILESO=C(Cc1c(F)cccc1Cl)N1CC2CC1CC2NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20ClFN2O3S/c21-17-7-4-8-18(22)16(17)11-20(25)24-12-13-9-14(24)10-19(13)23-28(26,27)15-5-2-1-3-6-15/h1-8,13-14,19,23H,9-12H2
InChIKeyUFFUEDNPTKGLOC-UHFFFAOYSA-N
XLogP2.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
CID 45268233
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-chlorobenzenesulfonamide
CID 45270800
2-(2-Chloro-6-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7958555
N-(4-chlorophenethyl)-2-(1-((4-fluorophenyl)sulfonyl)piperidin-2-yl)acetamide
CID 44015604
N-(2-chlorobenzyl)-2-(1-((4-fluorophenyl)sulfonyl)piperidin-2-yl)acetamide
CID 44015639
N-[2-(3-chloro-4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide
CID 156601648
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide
CID 156601952
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
CID 156602063
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
CID 156602259
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]methanesulfonamide
CID 156602305
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2,4-difluorophenyl)sulfonylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 53361882
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(2,4-difluorophenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 53361918

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The IUPAC name of N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide (CID 156602163) is N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide is O=C(Cc1c(F)cccc1Cl)N1CC2CC1CC2NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
The InChIKey is UFFUEDNPTKGLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c21-17-7-4-8-18(22)16(17)11-20(25)24-12-13-9-14(24)10-19(13)23-28(26,27)15-5-2-1-3-6-15/h1-8,13-14,19,23H,9-12H2.
What are the key properties of N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide?
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide has a molecular weight of 422.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide is sourced from PubChem (CID 156602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).