N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

C16H18F3N3O2S — CID 90872302

IUPACN-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESCN(C)c1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2S/c1-21(2)14-6-3-7-15(9-14)22(11-13-5-4-8-20-10-13)25(23,24)12-16(17,18)19/h3-10H,11-12H2,1-2H3
InChIKeyJIWMAEHMJQJDHC-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.05
Rot. Bonds6

About N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 90872302) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID90872302
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESCN(C)c1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2S/c1-21(2)14-6-3-7-15(9-14)22(11-13-5-4-8-20-10-13)25(23,24)12-16(17,18)19/h3-10H,11-12H2,1-2H3
InChIKeyJIWMAEHMJQJDHC-UHFFFAOYSA-N
XLogP3.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-phenyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521664
2,2,2-trifluoro-N-(3-formylphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521656
N-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 110360546
2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide
CID 162640433
ethane;N-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 91055403
N-(3-methylphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 110360388
N-(3-chlorophenyl)-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 110360985
N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521717
N-[3-(phenoxymethyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521708
N-(3-methoxyphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
CID 110360575
N-methyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 58150961
N-[3-[hydroxy-(4-methylphenyl)methyl]phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521704

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 90872302) is N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is CN(C)c1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is JIWMAEHMJQJDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-21(2)14-6-3-7-15(9-14)22(11-13-5-4-8-20-10-13)25(23,24)12-16(17,18)19/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 373.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 90872302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).