3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane

C17H25ClN2O2S — CID 137444331

IUPAC3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)N2S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O2S/c1-17(2,3)19-10-15-7-8-16(11-19)20(15)23(21,22)12-13-5-4-6-14(18)9-13/h4-6,9,15-16H,7-8,10-12H2,1-3H3
InChIKeyTVIUUHLEPHJDGA-UHFFFAOYSA-N
MW356.92 g/mol
LogP3.12
Rot. Bonds3

About 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane

3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 137444331) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID137444331
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Name3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)N2S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O2S/c1-17(2,3)19-10-15-7-8-16(11-19)20(15)23(21,22)12-13-5-4-6-14(18)9-13/h4-6,9,15-16H,7-8,10-12H2,1-3H3
InChIKeyTVIUUHLEPHJDGA-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340687
2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121178855
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163336143
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632046
1-tert-butyl-N-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 54866694
(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641778
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane (CID 137444331) is 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane is CC(C)(C)N1CC2CCC(C1)N2S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is TVIUUHLEPHJDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S/c1-17(2,3)19-10-15-7-8-16(11-19)20(15)23(21,22)12-13-5-4-6-14(18)9-13/h4-6,9,15-16H,7-8,10-12H2,1-3H3.
What are the key properties of 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 356.92 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 137444331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).