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

C15H22N2O2S — CID 25192965

IUPAC(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)11-4-6-14(7-5-11)20(18,19)17-10-12-8-13(17)9-16-12/h4-7,12-13,16H,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyNLRPQPISQZRZTP-STQMWFEESA-N
MW294.42 g/mol
LogP1.72
Rot. Bonds2

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

(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25192965) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25192965
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)11-4-6-14(7-5-11)20(18,19)17-10-12-8-13(17)9-16-12/h4-7,12-13,16H,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyNLRPQPISQZRZTP-STQMWFEESA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S)-2-(4-tert-butylphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192959
(1S,4S)-2-(4-tert-butylphenylsulfonyl)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane
CID 25193102
(1S,4S)-2-methyl-5-(4-neopentylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 46880402
4-tert-Butyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 1085514
(1S,4S)-2-(4-ethylphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192961
(1S,4S)-2-(4-tert-butylphenylsulfonyl)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane
CID 25193101
4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
CID 825437
1-(4-Tert-butyl benzene)-sulfonyl-cis-2,6-dimethyl piperidine
CID 1086746
4-tert-butyl-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 2407992
4-tert-butyl-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide hydrochloride
CID 16242346
(1R,5S)-3-(4-tert-butylphenylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 46880490
(1R,5S)-3-(4-tert-butylphenylsulfonyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 46880492

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 25192965) is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(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]2CN3)cc1.
What is the InChIKey of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is NLRPQPISQZRZTP-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,3)11-4-6-14(7-5-11)20(18,19)17-10-12-8-13(17)9-16-12/h4-7,12-13,16H,8-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 294.42 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25192965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).