N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide

C28H37F2N5O4S — CID 170178781

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide (PubChem CID 170178781) has the molecular formula C28H37F2N5O4S and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide
• PubChem CID: 170178781
• Molecular Formula: C28H37F2N5O4S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide
• SMILES: CNc1ccc(C(=O)Nc2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc1N1CCC(F)(F)CC1
• InChI: InChI=1S/C28H37F2N5O4S/c1-31-22-4-2-20(18-24(22)35-14-10-28(29,30)11-15-35)26(37)32-23-5-3-21(33-40(38,39)17-16-36)19-25(23)34-12-8-27(6-7-27)9-13-34/h2-5,18-19,31,33,36H,6-17H2,1H3,(H,32,37)
• InChIKey: MRROUMCCNLPEMQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 114.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide (CID 170178781) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide is CNc1ccc(C(=O)Nc2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc1N1CCC(F)(F)CC1.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide?

The InChIKey is MRROUMCCNLPEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O4S/c1-31-22-4-2-20(18-24(22)35-14-10-28(29,30)11-15-35)26(37)32-23-5-3-21(33-40(38,39)17-16-36)19-25(23)34-12-8-27(6-7-27)9-13-34/h2-5,18-19,31,33,36H,6-17H2,1H3,(H,32,37).

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide has a molecular weight of 577.70 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide is sourced from PubChem (CID 170178781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).