1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane

C41H53F4N5O4S — CID 167488319

About 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane

1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane (PubChem CID 167488319) has the molecular formula C41H53F4N5O4S and a molecular weight of 787.97 g/mol. Its IUPAC name is 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane
• PubChem CID: 167488319
• Molecular Formula: C41H53F4N5O4S
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.38
• IUPAC Name: 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane
• SMILES: CC.CCc1ccc(C2CC2)c(C(C)(F)F)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCCC(N(C)C)C3)cc2F)c(OC)c1
• InChI: InChI=1S/C26H31F2N5O4S.C13H16F2.C2H6/c1-31(2)19-6-5-11-32(16-19)20-12-22(27)26(23(28)13-20)38(34,35)33(25-9-10-29-17-30-25)15-18-7-8-21(36-3)14-24(18)37-4;1-3-9-4-7-11(10-5-6-10)12(8-9)13(2,14)15;1-2/h7-10,12-14,17,19H,5-6,11,15-16H2,1-4H3;4,7-8,10H,3,5-6H2,1-2H3;1-2H3
• InChIKey: YYLCMIMVXXEREV-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane?

The IUPAC name of 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane (CID 167488319) is 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane.

What is the SMILES notation for 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane?

The canonical SMILES for 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane is CC.CCc1ccc(C2CC2)c(C(C)(F)F)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCCC(N(C)C)C3)cc2F)c(OC)c1.

What is the InChIKey of 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane?

The InChIKey is YYLCMIMVXXEREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O4S.C13H16F2.C2H6/c1-31(2)19-6-5-11-32(16-19)20-12-22(27)26(23(28)13-20)38(34,35)33(25-9-10-29-17-30-25)15-18-7-8-21(36-3)14-24(18)37-4;1-3-9-4-7-11(10-5-6-10)12(8-9)13(2,14)15;1-2/h7-10,12-14,17,19H,5-6,11,15-16H2,1-4H3;4,7-8,10H,3,5-6H2,1-2H3;1-2H3.

What are the key properties of 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane?

1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane has a molecular weight of 787.97 g/mol, XLogP of 8.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane is sourced from PubChem (CID 167488319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).