(1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C17H26N2O2S — CID 46880402

IUPAC(1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)10-13-5-7-16(8-6-13)22(20,21)19-12-14-9-15(19)11-18(14)4/h5-8,14-15H,9-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyHDJSSAZLTKENCZ-GJZGRUSLSA-N
MW322.47 g/mol
LogP2.35
Rot. Bonds3

About (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 46880402) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID46880402
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)10-13-5-7-16(8-6-13)22(20,21)19-12-14-9-15(19)11-18(14)4/h5-8,14-15H,9-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyHDJSSAZLTKENCZ-GJZGRUSLSA-N
XLogP2.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 46880402) is (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(CC(C)(C)C)cc1.
What is the InChIKey of (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HDJSSAZLTKENCZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)10-13-5-7-16(8-6-13)22(20,21)19-12-14-9-15(19)11-18(14)4/h5-8,14-15H,9-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 322.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 46880402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).