N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide

C30H33ClFN5O4S — CID 170428077

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide (PubChem CID 170428077) has the molecular formula C30H33ClFN5O4S and a molecular weight of 614.14 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide
• PubChem CID: 170428077
• Molecular Formula: C30H33ClFN5O4S
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.19
• IUPAC Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C30H33ClFN5O4S/c1-42(38,39)35-23-7-8-28-27(16-23)33-29(37(28)17-24-11-14-40-24)18-36-12-9-20(10-13-36)26-3-2-4-30(34-26)41-19-21-5-6-22(31)15-25(21)32/h2-8,15-16,20,24,35H,9-14,17-19H2,1H3/t24-/m0/s1
• InChIKey: XECLCLGMJZCBEG-DEOSSOPVSA-N
• XLogP: 5.34
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide?

The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide (CID 170428077) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide?

The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide?

The InChIKey is XECLCLGMJZCBEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33ClFN5O4S/c1-42(38,39)35-23-7-8-28-27(16-23)33-29(37(28)17-24-11-14-40-24)18-36-12-9-20(10-13-36)26-3-2-4-30(34-26)41-19-21-5-6-22(31)15-25(21)32/h2-8,15-16,20,24,35H,9-14,17-19H2,1H3/t24-/m0/s1.

What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide?

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide has a molecular weight of 614.14 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide is sourced from PubChem (CID 170428077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).