N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H20Cl2F3N3O3S — CID 172854330

IUPACN-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CN1C[C@H]2C[C@@H]1CN2)c1ccc(Cl)c(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20Cl2F3N3O3S/c21-17-6-1-12(7-18(17)22)19(11-28-10-13-8-14(28)9-26-13)27-32(29,30)16-4-2-15(3-5-16)31-20(23,24)25/h1-7,13-14,19,26-27H,8-11H2/t13-,14-,19+/m1/s1
InChIKeyYMKSDWDXZMQFLJ-LPMFXHHGSA-N
MW510.37 g/mol
LogP3.96
Rot. Bonds7

About N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 172854330) has the molecular formula C20H20Cl2F3N3O3S and a molecular weight of 510.37 g/mol. Its IUPAC name is N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID172854330
Molecular FormulaC20H20Cl2F3N3O3S
Molecular Weight510.37 g/mol
Exact Mass509.06
IUPAC NameN-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CN1C[C@H]2C[C@@H]1CN2)c1ccc(Cl)c(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20Cl2F3N3O3S/c21-17-6-1-12(7-18(17)22)19(11-28-10-13-8-14(28)9-26-13)27-32(29,30)16-4-2-15(3-5-16)31-20(23,24)25/h1-7,13-14,19,26-27H,8-11H2/t13-,14-,19+/m1/s1
InChIKeyYMKSDWDXZMQFLJ-LPMFXHHGSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862553
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 170764866
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 170764966
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862320
N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862427
N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861832
N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862303
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[(4-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862228
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 172854330) is N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H](CN1C[C@H]2C[C@@H]1CN2)c1ccc(Cl)c(Cl)c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YMKSDWDXZMQFLJ-LPMFXHHGSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O3S/c21-17-6-1-12(7-18(17)22)19(11-28-10-13-8-14(28)9-26-13)27-32(29,30)16-4-2-15(3-5-16)31-20(23,24)25/h1-7,13-14,19,26-27H,8-11H2/t13-,14-,19+/m1/s1.
What are the key properties of N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 510.37 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 172854330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).