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

C20H30N2O2S — CID 25193102

IUPAC(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCC2)cc1
InChIInChI=1S/C20H30N2O2S/c1-20(2,3)15-8-10-19(11-9-15)25(23,24)22-14-17-12-18(22)13-21(17)16-6-4-5-7-16/h8-11,16-18H,4-7,12-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyBRBANFJYZRAWJF-ROUUACIJSA-N
MW362.54 g/mol
LogP3.37
Rot. Bonds3

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

(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25193102) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25193102
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCC2)cc1
InChIInChI=1S/C20H30N2O2S/c1-20(2,3)15-8-10-19(11-9-15)25(23,24)22-14-17-12-18(22)13-21(17)16-6-4-5-7-16/h8-11,16-18H,4-7,12-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyBRBANFJYZRAWJF-ROUUACIJSA-N
XLogP3.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S)-2-(4-tert-butylphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192959
(1S,4S)-2-methyl-5-(4-neopentylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 46880402
2-{[4-(Butan-2-yl)phenyl]sulfonyl}octahydropyrrolo[1,2-a]pyrazine
CID 6466857
(1S,4S)-2-(4-ethylphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192961
(1S,4S)-tert-butyl 5-(4-tert-butylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25192964
(1S,4S)-2-(4-tert-butylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 25192965
(1S,4S)-2-(bicyclo[2.2.1]heptan-2-yl)-5-(4-tert-butylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 25193100
(1S,4S)-2-(4-tert-butylphenylsulfonyl)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptane
CID 25193101
4-ethyl-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57393432
1-(4-Tert-butyl benzene)-sulfonyl-cis-2,6-dimethyl piperidine
CID 1086746
1-[1-(4-tert-Butyl-benzenesulfonyl)-piperidin-4-yl]-4-methyl-piperazine
CID 1433375
4-tert-butyl-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 2407992

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane (CID 25193102) is (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCC2)cc1.
What is the InChIKey of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is BRBANFJYZRAWJF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-20(2,3)15-8-10-19(11-9-15)25(23,24)22-14-17-12-18(22)13-21(17)16-6-4-5-7-16/h8-11,16-18H,4-7,12-14H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-tert-butylphenyl)sulfonyl-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 362.54 g/mol, XLogP of 3.37, 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-cyclopentyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25193102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).