4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C26H33ClN4O3S — CID 162803970

About 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 162803970) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 162803970
• Molecular Formula: C26H33ClN4O3S
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.20
• IUPAC Name: 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• SMILES: O=c1cccc2n1C[C@@H]1C[C@@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H33ClN4O3S/c27-22-4-6-24(7-5-22)35(33,34)28-12-23-11-19-8-9-30(23)17-21(19)16-29-13-18-10-20(15-29)25-2-1-3-26(32)31(25)14-18/h1-7,18-21,23,28H,8-17H2/t18-,19+,20-,21-,23-/m1/s1
• InChIKey: RNENNUBHHJFQFW-AIDNLNPPSA-N
• XLogP: 2.61
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 162803970) is 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is O=c1cccc2n1C[C@@H]1C[C@@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The InChIKey is RNENNUBHHJFQFW-AIDNLNPPSA-N. The full InChI is InChI=1S/C26H33ClN4O3S/c27-22-4-6-24(7-5-22)35(33,34)28-12-23-11-19-8-9-30(23)17-21(19)16-29-13-18-10-20(15-29)25-2-1-3-26(32)31(25)14-18/h1-7,18-21,23,28H,8-17H2/t18-,19+,20-,21-,23-/m1/s1.

What are the key properties of 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 517.10 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 162803970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).