(5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C23H28Cl2N4O3S — CID 134331471

About (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 134331471) has the molecular formula C23H28Cl2N4O3S and a molecular weight of 511.48 g/mol. Its IUPAC name is (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

• Compound Name: (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• PubChem CID: 134331471
• Molecular Formula: C23H28Cl2N4O3S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.13
• IUPAC Name: (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• SMILES: CN(C)C[C@H]1CN(Cc2ccccn2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C23H28Cl2N4O3S/c1-27(2)13-16-14-28(15-19-6-3-4-9-26-19)23(30)22-8-5-7-21(16)29(22)33(31,32)20-11-17(24)10-18(25)12-20/h3-4,6,9-12,16,21-22H,5,7-8,13-15H2,1-2H3/t16-,21?,22?/m0/s1
• InChIKey: KIAIKJWWYYYSJC-XDGVHFHYSA-N
• XLogP: 3.52
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The IUPAC name of (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 134331471) is (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

What is the SMILES notation for (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The canonical SMILES for (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is CN(C)C[C@H]1CN(Cc2ccccn2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The InChIKey is KIAIKJWWYYYSJC-XDGVHFHYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3S/c1-27(2)13-16-14-28(15-19-6-3-4-9-26-19)23(30)22-8-5-7-21(16)29(22)33(31,32)20-11-17(24)10-18(25)12-20/h3-4,6,9-12,16,21-22H,5,7-8,13-15H2,1-2H3/t16-,21?,22?/m0/s1.

What are the key properties of (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

(5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 511.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 134331471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).