2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide

C20H30N2O5S2 — CID 90590905

IUPAC2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1C
InChIInChI=1S/C20H30N2O5S2/c1-12-8-13(2)15(4)20(14(12)3)29(26,27)21-11-19(23)22-16-6-7-17(22)10-18(9-16)28(5,24)25/h8,16-18,21H,6-7,9-11H2,1-5H3
InChIKeyGONTYDHDAJRTPS-UHFFFAOYSA-N
MW442.60 g/mol
LogP1.77
Rot. Bonds5

About 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide

2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 90590905) has the molecular formula C20H30N2O5S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID90590905
Molecular FormulaC20H30N2O5S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC Name2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1C
InChIInChI=1S/C20H30N2O5S2/c1-12-8-13(2)15(4)20(14(12)3)29(26,27)21-11-19(23)22-16-6-7-17(22)10-18(9-16)28(5,24)25/h8,16-18,21H,6-7,9-11H2,1-5H3
InChIKeyGONTYDHDAJRTPS-UHFFFAOYSA-N
XLogP1.77
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide (CID 90590905) is 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1C.
What is the InChIKey of 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is GONTYDHDAJRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S2/c1-12-8-13(2)15(4)20(14(12)3)29(26,27)21-11-19(23)22-16-6-7-17(22)10-18(9-16)28(5,24)25/h8,16-18,21H,6-7,9-11H2,1-5H3.
What are the key properties of 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide?
2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 442.60 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyl-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 90590905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).