N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

C22H25F3N2O3S — CID 140641115

IUPACN-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3S/c1-21-9-10-26(2)19(11-14-7-8-16(28)13-18(14)21)20(21)27(3)31(29,30)17-6-4-5-15(12-17)22(23,24)25/h4-8,12-13,19-20,28H,9-11H2,1-3H3/t19-,20-,21?/m1/s1
InChIKeyJARLUHHQIUJJJB-OSBQEZSISA-N
MW454.51 g/mol
LogP3.62
Rot. Bonds3

About N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 140641115) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID140641115
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC NameN-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3S/c1-21-9-10-26(2)19(11-14-7-8-16(28)13-18(14)21)20(21)27(3)31(29,30)17-6-4-5-15(12-17)22(23,24)25/h4-8,12-13,19-20,28H,9-11H2,1-3H3/t19-,20-,21?/m1/s1
InChIKeyJARLUHHQIUJJJB-OSBQEZSISA-N
XLogP3.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 90148807
(1R,9R,13R)-1,10-dimethyl-13-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507292
(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507247
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 159204232
(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665194
(1S,13S)-13-ethyl-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90679076
3-(1,3-benzoxazol-2-yl)-1-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 140778656
4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 90123095
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
N-(1-methylpiperidin-4-yl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 3309976
3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid
CID 134592595

Frequently Asked Questions

What is the IUPAC name of N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 140641115) is N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is CN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JARLUHHQIUJJJB-OSBQEZSISA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-21-9-10-26(2)19(11-14-7-8-16(28)13-18(14)21)20(21)27(3)31(29,30)17-6-4-5-15(12-17)22(23,24)25/h4-8,12-13,19-20,28H,9-11H2,1-3H3/t19-,20-,21?/m1/s1.
What are the key properties of N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 140641115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).