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

C22H32N2O2S — CID 25193100

IUPAC(1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CC3CCC2C3)cc1
InChIInChI=1S/C22H32N2O2S/c1-22(2,3)17-6-8-20(9-7-17)27(25,26)24-14-18-12-19(24)13-23(18)21-11-15-4-5-16(21)10-15/h6-9,15-16,18-19,21H,4-5,10-14H2,1-3H3/t15?,16?,18-,19-,21?/m0/s1
InChIKeyBXRHLCBIHHQPHK-CVVYKNHESA-N
MW388.58 g/mol
LogP3.62
Rot. Bonds3

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

(1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25193100) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25193100
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name(1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CC3CCC2C3)cc1
InChIInChI=1S/C22H32N2O2S/c1-22(2,3)17-6-8-20(9-7-17)27(25,26)24-14-18-12-19(24)13-23(18)21-11-15-4-5-16(21)10-15/h6-9,15-16,18-19,21H,4-5,10-14H2,1-3H3/t15?,16?,18-,19-,21?/m0/s1
InChIKeyBXRHLCBIHHQPHK-CVVYKNHESA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 25193100) is (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CC3CCC2C3)cc1.
What is the InChIKey of (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is BXRHLCBIHHQPHK-CVVYKNHESA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-22(2,3)17-6-8-20(9-7-17)27(25,26)24-14-18-12-19(24)13-23(18)21-11-15-4-5-16(21)10-15/h6-9,15-16,18-19,21H,4-5,10-14H2,1-3H3/t15?,16?,18-,19-,21?/m0/s1.
What are the key properties of (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 388.58 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25193100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).