(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C21H30N2O4S — CID 2320852

IUPAC(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C21H30N2O4S/c1-20(2)12-17-13-21(3,14-20)15-23(17)19(24)16-4-6-18(7-5-16)28(25,26)22-8-10-27-11-9-22/h4-7,17H,8-15H2,1-3H3/t17-,21-/m0/s1
InChIKeyCPLHGZXBIRIPCH-UWJYYQICSA-N
MW406.55 g/mol
LogP2.75
Rot. Bonds3

About (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 2320852) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID2320852
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C21H30N2O4S/c1-20(2)12-17-13-21(3,14-20)15-23(17)19(24)16-4-6-18(7-5-16)28(25,26)22-8-10-27-11-9-22/h4-7,17H,8-15H2,1-3H3/t17-,21-/m0/s1
InChIKeyCPLHGZXBIRIPCH-UWJYYQICSA-N
XLogP2.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 6973310
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 6973311
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7040841
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
morpholin-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3747462
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
1-morpholin-4-yl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
CID 108509743
(4-morpholin-4-ylsulfonylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272766
(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide
CID 16662741
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 2332587

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 2320852) is (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1.
What is the InChIKey of (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is CPLHGZXBIRIPCH-UWJYYQICSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-20(2)12-17-13-21(3,14-20)15-23(17)19(24)16-4-6-18(7-5-16)28(25,26)22-8-10-27-11-9-22/h4-7,17H,8-15H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 406.55 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 2320852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).