(2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

C33H38ClFN4O3S — CID 170743729

About (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

(2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 170743729) has the molecular formula C33H38ClFN4O3S and a molecular weight of 625.21 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
• PubChem CID: 170743729
• Molecular Formula: C33H38ClFN4O3S
• Molecular Weight: 625.21 g/mol
• Exact Mass: 624.23
• IUPAC Name: (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
• SMILES: CN(C)Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2
• InChI: InChI=1S/C33H38ClFN4O3S/c1-36(2)20-25-8-12-29(43(41,42)38-16-14-24(15-17-38)23-6-4-3-5-7-23)19-32(25)39-27-10-11-28(39)22-37(21-27)33(40)30-13-9-26(35)18-31(30)34/h3-9,12-13,18-19,24,27-28H,10-11,14-17,20-22H2,1-2H3
• InChIKey: JVIGBRJFLLFGDV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.21
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

The IUPAC name of (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 170743729) is (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

What is the SMILES notation for (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

The canonical SMILES for (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is CN(C)Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2.

What is the InChIKey of (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

The InChIKey is JVIGBRJFLLFGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN4O3S/c1-36(2)20-25-8-12-29(43(41,42)38-16-14-24(15-17-38)23-6-4-3-5-7-23)19-32(25)39-27-10-11-28(39)22-37(21-27)33(40)30-13-9-26(35)18-31(30)34/h3-9,12-13,18-19,24,27-28H,10-11,14-17,20-22H2,1-2H3.

What are the key properties of (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

(2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 625.21 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 170743729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).