N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide

C22H28N2O2S — CID 10452628

IUPACN-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide
SMILESC[C@@H]1[C@@H]2Cc3ccc(NS(C)(=O)=O)cc3[C@@]1(C)CCN2Cc1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-16-21-13-18-9-10-19(23-27(3,25)26)14-20(18)22(16,2)11-12-24(21)15-17-7-5-4-6-8-17/h4-10,14,16,21,23H,11-13,15H2,1-3H3/t16-,21+,22+/m1/s1
InChIKeyPBEYSGZDOQLDOT-XGRCMKMKSA-N
MW384.55 g/mol
LogP3.78
Rot. Bonds4

About N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide

N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide (PubChem CID 10452628) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide
PubChem CID10452628
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide
SMILESC[C@@H]1[C@@H]2Cc3ccc(NS(C)(=O)=O)cc3[C@@]1(C)CCN2Cc1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-16-21-13-18-9-10-19(23-27(3,25)26)14-20(18)22(16,2)11-12-24(21)15-17-7-5-4-6-8-17/h4-10,14,16,21,23H,11-13,15H2,1-3H3/t16-,21+,22+/m1/s1
InChIKeyPBEYSGZDOQLDOT-XGRCMKMKSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 101000893
N-[(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]benzamide
CID 101334599
(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
(1S,9S,13S)-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
CID 10429578
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 101103736
(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 25087623
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate
CID 54561684
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
N-[3-[3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]phenyl]methanesulfonamide
CID 23000924

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide?
The IUPAC name of N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide (CID 10452628) is N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide?
The canonical SMILES for N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide is C[C@@H]1[C@@H]2Cc3ccc(NS(C)(=O)=O)cc3[C@@]1(C)CCN2Cc1ccccc1.
What is the InChIKey of N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide?
The InChIKey is PBEYSGZDOQLDOT-XGRCMKMKSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16-21-13-18-9-10-19(23-27(3,25)26)14-20(18)22(16,2)11-12-24(21)15-17-7-5-4-6-8-17/h4-10,14,16,21,23H,11-13,15H2,1-3H3/t16-,21+,22+/m1/s1.
What are the key properties of N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide?
N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide has a molecular weight of 384.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide is sourced from PubChem (CID 10452628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).