N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C17H16F5N3O2S — CID 134545654

IUPACN-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCN([C@@]1(C)CCCc2cc(-c3c(F)cccc3F)nnc21)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H16F5N3O2S/c1-16(25(2)28(26,27)17(20,21)22)8-4-5-10-9-13(23-24-15(10)16)14-11(18)6-3-7-12(14)19/h3,6-7,9H,4-5,8H2,1-2H3/t16-/m0/s1
InChIKeyAETHCJATHLPLNU-INIZCTEOSA-N
MW421.39 g/mol
LogP3.75
Rot. Bonds3

About N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 134545654) has the molecular formula C17H16F5N3O2S and a molecular weight of 421.39 g/mol. Its IUPAC name is N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID134545654
Molecular FormulaC17H16F5N3O2S
Molecular Weight421.39 g/mol
Exact Mass421.09
IUPAC NameN-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCN([C@@]1(C)CCCc2cc(-c3c(F)cccc3F)nnc21)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H16F5N3O2S/c1-16(25(2)28(26,27)17(20,21)22)8-4-5-10-9-13(23-24-15(10)16)14-11(18)6-3-7-12(14)19/h3,6-7,9H,4-5,8H2,1-2H3/t16-/m0/s1
InChIKeyAETHCJATHLPLNU-INIZCTEOSA-N
XLogP3.75
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 134545654) is N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide is CN([C@@]1(C)CCCc2cc(-c3c(F)cccc3F)nnc21)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is AETHCJATHLPLNU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F5N3O2S/c1-16(25(2)28(26,27)17(20,21)22)8-4-5-10-9-13(23-24-15(10)16)14-11(18)6-3-7-12(14)19/h3,6-7,9H,4-5,8H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 421.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 134545654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).