(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C17H26N4O4S — CID 122131163

IUPAC(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1onc3c1CCCC3)C2
InChIInChI=1S/C17H26N4O4S/c1-19(2)26(23,24)20-9-12-7-8-13(11-20)21(10-12)17(22)16-14-5-3-4-6-15(14)18-25-16/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyZDYYQQKVIIZFBQ-QWHCGFSZSA-N
MW382.49 g/mol
LogP0.90
Rot. Bonds3

About (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 122131163) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID122131163
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1onc3c1CCCC3)C2
InChIInChI=1S/C17H26N4O4S/c1-19(2)26(23,24)20-9-12-7-8-13(11-20)21(10-12)17(22)16-14-5-3-4-6-15(14)18-25-16/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyZDYYQQKVIIZFBQ-QWHCGFSZSA-N
XLogP0.90
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 122131163) is (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1onc3c1CCCC3)C2.
What is the InChIKey of (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is ZDYYQQKVIIZFBQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-19(2)26(23,24)20-9-12-7-8-13(11-20)21(10-12)17(22)16-14-5-3-4-6-15(14)18-25-16/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 382.49 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 122131163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).