2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide

C36H42ClN5O4S — CID 58727970

About 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide

2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide (PubChem CID 58727970) has the molecular formula C36H42ClN5O4S and a molecular weight of 676.28 g/mol. Its IUPAC name is 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 58727970
• Molecular Formula: C36H42ClN5O4S
• Molecular Weight: 676.28 g/mol
• Exact Mass: 675.26
• IUPAC Name: 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
• SMILES: CONS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)ccc1Cl
• InChI: InChI=1S/C36H42ClN5O4S/c1-25-38-32-10-6-7-11-33(32)42(25)30-23-28-13-14-29(24-30)41(28)21-18-36(27-8-4-3-5-9-27)16-19-40(20-17-36)35(43)26-12-15-31(37)34(22-26)47(44,45)39-46-2/h3-12,15,22,28-30,39H,13-14,16-21,23-24H2,1-2H3/t28-,29+,30?
• InChIKey: MXBKLXKPJHNLSB-BWMKXQIXSA-N
• XLogP: 6.27
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.28
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide (CID 58727970) is 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide is CONS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)ccc1Cl.

What is the InChIKey of 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

The InChIKey is MXBKLXKPJHNLSB-BWMKXQIXSA-N. The full InChI is InChI=1S/C36H42ClN5O4S/c1-25-38-32-10-6-7-11-33(32)42(25)30-23-28-13-14-29(24-30)41(28)21-18-36(27-8-4-3-5-9-27)16-19-40(20-17-36)35(43)26-12-15-31(37)34(22-26)47(44,45)39-46-2/h3-12,15,22,28-30,39H,13-14,16-21,23-24H2,1-2H3/t28-,29+,30?.

What are the key properties of 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide?

2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 676.28 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 58727970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).