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

C14H20N2O2S — CID 25192961

IUPAC(1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-11-4-6-14(7-5-11)19(17,18)16-10-12-8-13(16)9-15(12)2/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyTVGQSYBMRLWAMG-STQMWFEESA-N
MW280.39 g/mol
LogP1.33
Rot. Bonds3

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

(1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25192961) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25192961
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-11-4-6-14(7-5-11)19(17,18)16-10-12-8-13(16)9-15(12)2/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyTVGQSYBMRLWAMG-STQMWFEESA-N
XLogP1.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.33
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-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 25192961) is (1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1.
What is the InChIKey of (1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is TVGQSYBMRLWAMG-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-11-4-6-14(7-5-11)19(17,18)16-10-12-8-13(16)9-15(12)2/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 280.39 g/mol, XLogP of 1.33, 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-ethylphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25192961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).