4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide

C15H21N3O3S — CID 70722110

IUPAC4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
SMILESCN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C15H21N3O3S/c1-17-8-11-2-5-13(10-17)18(9-11)15(19)12-3-6-14(7-4-12)22(16,20)21/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H2,16,20,21)/t11-,13+/m0/s1
InChIKeyPTKDZGMJBATHBK-WCQYABFASA-N
MW323.42 g/mol
LogP0.50
Rot. Bonds2

About 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide

4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide (PubChem CID 70722110) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
PubChem CID70722110
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
SMILESCN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C15H21N3O3S/c1-17-8-11-2-5-13(10-17)18(9-11)15(19)12-3-6-14(7-4-12)22(16,20)21/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H2,16,20,21)/t11-,13+/m0/s1
InChIKeyPTKDZGMJBATHBK-WCQYABFASA-N
XLogP0.50
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide (CID 70722110) is 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide is CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide?
The InChIKey is PTKDZGMJBATHBK-WCQYABFASA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-17-8-11-2-5-13(10-17)18(9-11)15(19)12-3-6-14(7-4-12)22(16,20)21/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H2,16,20,21)/t11-,13+/m0/s1.
What are the key properties of 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide?
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide has a molecular weight of 323.42 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide is sourced from PubChem (CID 70722110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).