(1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane

C20H25N3O2S — CID 171915481

IUPAC(1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane
SMILESCc1ncc(-c2cc(C)c(C)cc2S(=O)(=O)N2C[C@@H]3CC[C@@H](C3)C2)cn1
InChIInChI=1S/C20H25N3O2S/c1-13-6-19(18-9-21-15(3)22-10-18)20(7-14(13)2)26(24,25)23-11-16-4-5-17(8-16)12-23/h6-7,9-10,16-17H,4-5,8,11-12H2,1-3H3/t16-,17+
InChIKeyMINSFKQPJVZZPO-CALCHBBNSA-N
MW371.51 g/mol
LogP3.49
Rot. Bonds3

About (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane

(1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane (PubChem CID 171915481) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane
PubChem CID171915481
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane
SMILESCc1ncc(-c2cc(C)c(C)cc2S(=O)(=O)N2C[C@@H]3CC[C@@H](C3)C2)cn1
InChIInChI=1S/C20H25N3O2S/c1-13-6-19(18-9-21-15(3)22-10-18)20(7-14(13)2)26(24,25)23-11-16-4-5-17(8-16)12-23/h6-7,9-10,16-17H,4-5,8,11-12H2,1-3H3/t16-,17+
InChIKeyMINSFKQPJVZZPO-CALCHBBNSA-N
XLogP3.49
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine
CID 171907820
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CID 171912112
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845453
(3S,5S)-1-(2,4-dichloro-5-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 7749543
3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine
CID 90594028
(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133129378
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 3144185
2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963948
1-(5-tert-butyl-2-methylphenyl)sulfonylazetidin-3-ol
CID 78924731
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-3-amine
CID 119959644
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 47958271
5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
CID 134231964

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane (CID 171915481) is (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane is Cc1ncc(-c2cc(C)c(C)cc2S(=O)(=O)N2C[C@@H]3CC[C@@H](C3)C2)cn1.
What is the InChIKey of (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane?
The InChIKey is MINSFKQPJVZZPO-CALCHBBNSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-6-19(18-9-21-15(3)22-10-18)20(7-14(13)2)26(24,25)23-11-16-4-5-17(8-16)12-23/h6-7,9-10,16-17H,4-5,8,11-12H2,1-3H3/t16-,17+.
What are the key properties of (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane?
(1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane has a molecular weight of 371.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4,5-dimethyl-2-(2-methylpyrimidin-5-yl)phenyl]sulfonyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 171915481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).