[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate

C25H29ClN4O4S — CID 10196123

About [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 10196123) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

• Compound Name: [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
• PubChem CID: 10196123
• Molecular Formula: C25H29ClN4O4S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.16
• IUPAC Name: [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
• SMILES: O=C(NCCCn1ccnc1)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H29ClN4O4S/c26-21-10-12-23(13-11-21)35(32,33)30-22(8-4-9-24(30)20-6-2-1-3-7-20)18-34-25(31)28-14-5-16-29-17-15-27-19-29/h1-3,6-7,10-13,15,17,19,22,24H,4-5,8-9,14,16,18H2,(H,28,31)/t22-,24+/m1/s1
• InChIKey: RVSDOZHKXQWZJB-VWNXMTODSA-N
• XLogP: 4.64
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?

The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate (CID 10196123) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate.

What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?

The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate is O=C(NCCCn1ccnc1)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?

The InChIKey is RVSDOZHKXQWZJB-VWNXMTODSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c26-21-10-12-23(13-11-21)35(32,33)30-22(8-4-9-24(30)20-6-2-1-3-7-20)18-34-25(31)28-14-5-16-29-17-15-27-19-29/h1-3,6-7,10-13,15,17,19,22,24H,4-5,8-9,14,16,18H2,(H,28,31)/t22-,24+/m1/s1.

What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 517.05 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 10196123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).