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

C21H32N2O2S — CID 25193101

IUPAC(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)16-9-11-20(12-10-16)26(24,25)23-15-18-13-19(23)14-22(18)17-7-5-4-6-8-17/h9-12,17-19H,4-8,13-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyHUSMMHLJUIXAQJ-OALUTQOASA-N
MW376.57 g/mol
LogP3.76
Rot. Bonds3

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

(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25193101) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25193101
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)16-9-11-20(12-10-16)26(24,25)23-15-18-13-19(23)14-22(18)17-7-5-4-6-8-17/h9-12,17-19H,4-8,13-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyHUSMMHLJUIXAQJ-OALUTQOASA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.76
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-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane (CID 25193101) is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCCC2)cc1.
What is the InChIKey of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HUSMMHLJUIXAQJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-21(2,3)16-9-11-20(12-10-16)26(24,25)23-15-18-13-19(23)14-22(18)17-7-5-4-6-8-17/h9-12,17-19H,4-8,13-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 376.57 g/mol, XLogP of 3.76, 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-tert-butylphenyl)sulfonyl-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25193101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).