2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide

C23H27N3O5S — CID 66889970

IUPAC2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOC[C@@H]1[C@@H]2C[C@@H]3[C@H]1CN(C(=O)c1ccccc1S(=O)(=O)Nc1cncc(OC)c1)[C@@H]3C2
InChIInChI=1S/C23H27N3O5S/c1-30-13-20-14-7-18-19(20)12-26(21(18)8-14)23(27)17-5-3-4-6-22(17)32(28,29)25-15-9-16(31-2)11-24-10-15/h3-6,9-11,14,18-21,25H,7-8,12-13H2,1-2H3/t14-,18-,19-,20-,21-/m1/s1
InChIKeyUBVSWYJNNSPSHY-QUMCUXDJSA-N
MW457.55 g/mol
LogP2.63
Rot. Bonds7

About 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide

2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide (PubChem CID 66889970) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide
PubChem CID66889970
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOC[C@@H]1[C@@H]2C[C@@H]3[C@H]1CN(C(=O)c1ccccc1S(=O)(=O)Nc1cncc(OC)c1)[C@@H]3C2
InChIInChI=1S/C23H27N3O5S/c1-30-13-20-14-7-18-19(20)12-26(21(18)8-14)23(27)17-5-3-4-6-22(17)32(28,29)25-15-9-16(31-2)11-24-10-15/h3-6,9-11,14,18-21,25H,7-8,12-13H2,1-2H3/t14-,18-,19-,20-,21-/m1/s1
InChIKeyUBVSWYJNNSPSHY-QUMCUXDJSA-N
XLogP2.63
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide?
The IUPAC name of 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide (CID 66889970) is 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide is COC[C@@H]1[C@@H]2C[C@@H]3[C@H]1CN(C(=O)c1ccccc1S(=O)(=O)Nc1cncc(OC)c1)[C@@H]3C2.
What is the InChIKey of 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide?
The InChIKey is UBVSWYJNNSPSHY-QUMCUXDJSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-30-13-20-14-7-18-19(20)12-26(21(18)8-14)23(27)17-5-3-4-6-22(17)32(28,29)25-15-9-16(31-2)11-24-10-15/h3-6,9-11,14,18-21,25H,7-8,12-13H2,1-2H3/t14-,18-,19-,20-,21-/m1/s1.
What are the key properties of 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide?
2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,6R,7R,9R)-9-(methoxymethyl)-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 66889970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).