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

C16H24N2O2S — CID 25192959

IUPAC(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-5-7-15(8-6-12)21(19,20)18-11-13-9-14(18)10-17(13)4/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyKOHHGIMNTRTWRH-KBPBESRZSA-N
MW308.45 g/mol
LogP2.06
Rot. Bonds2

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

(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25192959) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25192959
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-5-7-15(8-6-12)21(19,20)18-11-13-9-14(18)10-17(13)4/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyKOHHGIMNTRTWRH-KBPBESRZSA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.06
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-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 25192959) is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KOHHGIMNTRTWRH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)12-5-7-15(8-6-12)21(19,20)18-11-13-9-14(18)10-17(13)4/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 308.45 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25192959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).