3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane

C14H20N2O2S — CID 166248639

IUPAC3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCc1ccccc1CS(=O)(=O)N1CC2CCC(C1)N2
InChIInChI=1S/C14H20N2O2S/c1-11-4-2-3-5-12(11)10-19(17,18)16-8-13-6-7-14(9-16)15-13/h2-5,13-15H,6-10H2,1H3
InChIKeyBYTCSQQNSSEPOG-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.26
Rot. Bonds3

About 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane

3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 166248639) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID166248639
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCc1ccccc1CS(=O)(=O)N1CC2CCC(C1)N2
InChIInChI=1S/C14H20N2O2S/c1-11-4-2-3-5-12(11)10-19(17,18)16-8-13-6-7-14(9-16)15-13/h2-5,13-15H,6-10H2,1H3
InChIKeyBYTCSQQNSSEPOG-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110393933
2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 110290431
2-cyclopropyl-1-[(2-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871847
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454
1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110413068
2-methyl-4-[(2-methylphenyl)methylsulfonyl]-1-phenylpiperazine
CID 110658075
3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]piperidin-4-amine
CID 120779763
N,N-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819070
3-(ethoxymethyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
CID 110602803
4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
CID 110725887
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane (CID 166248639) is 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane is Cc1ccccc1CS(=O)(=O)N1CC2CCC(C1)N2.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is BYTCSQQNSSEPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-4-2-3-5-12(11)10-19(17,18)16-8-13-6-7-14(9-16)15-13/h2-5,13-15H,6-10H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane?
3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 280.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 166248639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).