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

C39H49N5O5S — CID 58728698

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

N,N-bis(2-hydroxyethyl)-3-[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 58728698) has the molecular formula C39H49N5O5S and a molecular weight of 699.92 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-3-[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: N,N-bis(2-hydroxyethyl)-3-[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: 58728698
• Molecular Formula: C39H49N5O5S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.35
• IUPAC Name: N,N-bis(2-hydroxyethyl)-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(S(=O)(=O)N(CCO)CCO)c2)CC1
• InChI: InChI=1S/C39H49N5O5S/c1-29-40-36-12-5-6-13-37(36)44(29)34-27-32-14-15-33(28-34)43(32)21-18-39(31-9-3-2-4-10-31)16-19-41(20-17-39)38(47)30-8-7-11-35(26-30)50(48,49)42(22-24-45)23-25-46/h2-13,26,32-34,45-46H,14-25,27-28H2,1H3/t32-,33+,34?
• InChIKey: DWIKHJOZXAHILK-CRBFYLPFSA-N
• XLogP: 4.75
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-3-[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 N,N-bis(2-hydroxyethyl)-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide (CID 58728698) is N,N-bis(2-hydroxyethyl)-3-[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 N,N-bis(2-hydroxyethyl)-3-[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 N,N-bis(2-hydroxyethyl)-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(S(=O)(=O)N(CCO)CCO)c2)CC1.

What is the InChIKey of N,N-bis(2-hydroxyethyl)-3-[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 DWIKHJOZXAHILK-CRBFYLPFSA-N. The full InChI is InChI=1S/C39H49N5O5S/c1-29-40-36-12-5-6-13-37(36)44(29)34-27-32-14-15-33(28-34)43(32)21-18-39(31-9-3-2-4-10-31)16-19-41(20-17-39)38(47)30-8-7-11-35(26-30)50(48,49)42(22-24-45)23-25-46/h2-13,26,32-34,45-46H,14-25,27-28H2,1H3/t32-,33+,34?.

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

N,N-bis(2-hydroxyethyl)-3-[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 699.92 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-hydroxyethyl)-3-[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 58728698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).