(1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide

C19H28N2O3S — CID 74240251

IUPAC(1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C19H28N2O3S/c1-13-6-7-15(25(5,23)24)8-16(13)20-17(22)21-12-19(4)10-14(21)9-18(2,3)11-19/h6-8,14H,9-12H2,1-5H3,(H,20,22)/t14-,19-/m1/s1
InChIKeyRHSOCEGGDWPLAG-AUUYWEPGSA-N
MW364.51 g/mol
LogP3.83
Rot. Bonds2

About (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 74240251) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID74240251
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C19H28N2O3S/c1-13-6-7-15(25(5,23)24)8-16(13)20-17(22)21-12-19(4)10-14(21)9-18(2,3)11-19/h6-8,14H,9-12H2,1-5H3,(H,20,22)/t14-,19-/m1/s1
InChIKeyRHSOCEGGDWPLAG-AUUYWEPGSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 74240251) is (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide is Cc1ccc(S(C)(=O)=O)cc1NC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is RHSOCEGGDWPLAG-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-13-6-7-15(25(5,23)24)8-16(13)20-17(22)21-12-19(4)10-14(21)9-18(2,3)11-19/h6-8,14H,9-12H2,1-5H3,(H,20,22)/t14-,19-/m1/s1.
What are the key properties of (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 364.51 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,3,3-trimethyl-N-(2-methyl-5-methylsulfonylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 74240251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).