N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide

C21H26N2O3S — CID 123171932

IUPACN-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide
SMILESCN1CCC2(C)c3cc(O)ccc3CC1C2NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-21-10-11-23(2)19(12-16-8-9-17(24)13-18(16)21)20(21)22-27(25,26)14-15-6-4-3-5-7-15/h3-9,13,19-20,22,24H,10-12,14H2,1-2H3
InChIKeyZXQKSPBVPBRNEJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.40
Rot. Bonds4

About N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide

N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide (PubChem CID 123171932) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide
PubChem CID123171932
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide
SMILESCN1CCC2(C)c3cc(O)ccc3CC1C2NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-21-10-11-23(2)19(12-16-8-9-17(24)13-18(16)21)20(21)22-27(25,26)14-15-6-4-3-5-7-15/h3-9,13,19-20,22,24H,10-12,14H2,1-2H3
InChIKeyZXQKSPBVPBRNEJ-UHFFFAOYSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
(1S,9R,13R)-13-[(1-benzylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665244
(1S,9R,13S)-1,10-dimethyl-13-[2-(4-methylsulfonylphenyl)ethylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665188
(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 140641094
(1S,13S)-13-ethyl-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90679076
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90123232
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(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
(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
tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
CID 90123043

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide (CID 123171932) is N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide is CN1CCC2(C)c3cc(O)ccc3CC1C2NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide?
The InChIKey is ZXQKSPBVPBRNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21-10-11-23(2)19(12-16-8-9-17(24)13-18(16)21)20(21)22-27(25,26)14-15-6-4-3-5-7-15/h3-9,13,19-20,22,24H,10-12,14H2,1-2H3.
What are the key properties of N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide?
N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 123171932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).