(1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C16H27N5O3S — CID 133139158

IUPAC(1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCc1nccn1CC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C16H27N5O3S/c1-4-15-17-7-8-19(15)12-16(22)21-10-13-5-6-14(21)11-20(9-13)25(23,24)18(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyLETJGWYNWOFYHP-KGLIPLIRSA-N
MW369.49 g/mol
LogP0.17
Rot. Bonds5

About (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133139158) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133139158
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name(1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCc1nccn1CC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C16H27N5O3S/c1-4-15-17-7-8-19(15)12-16(22)21-10-13-5-6-14(21)11-20(9-13)25(23,24)18(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyLETJGWYNWOFYHP-KGLIPLIRSA-N
XLogP0.17
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133139158) is (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CCc1nccn1CC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is LETJGWYNWOFYHP-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-4-15-17-7-8-19(15)12-16(22)21-10-13-5-6-14(21)11-20(9-13)25(23,24)18(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[2-(2-ethylimidazol-1-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133139158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).