N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

C39H46ClF2N5O3S — CID 58727766

About N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 58727766) has the molecular formula C39H46ClF2N5O3S and a molecular weight of 738.35 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 58727766
• Molecular Formula: C39H46ClF2N5O3S
• Molecular Weight: 738.35 g/mol
• Exact Mass: 737.30
• IUPAC Name: N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC(C)(C)C)c(Cl)cc2F)CC1
• InChI: InChI=1S/C39H46ClF2N5O3S/c1-25-43-34-10-5-6-11-35(34)47(25)30-21-28-12-13-29(22-30)46(28)19-16-39(26-8-7-9-27(41)20-26)14-17-45(18-15-39)37(48)31-23-36(32(40)24-33(31)42)51(49,50)44-38(2,3)4/h5-11,20,23-24,28-30,44H,12-19,21-22H2,1-4H3/t28-,29+,30?
• InChIKey: FXGJQZNXEUKYPJ-BWMKXQIXSA-N
• XLogP: 7.79
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.35
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 58727766) is N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

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

The canonical SMILES for N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC(C)(C)C)c(Cl)cc2F)CC1.

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

The InChIKey is FXGJQZNXEUKYPJ-BWMKXQIXSA-N. The full InChI is InChI=1S/C39H46ClF2N5O3S/c1-25-43-34-10-5-6-11-35(34)47(25)30-21-28-12-13-29(22-30)46(28)19-16-39(26-8-7-9-27(41)20-26)14-17-45(18-15-39)37(48)31-23-36(32(40)24-33(31)42)51(49,50)44-38(2,3)4/h5-11,20,23-24,28-30,44H,12-19,21-22H2,1-4H3/t28-,29+,30?.

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

N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 738.35 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 58727766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).