1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide

C28H30BrN3O4S — CID 99644620

About 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 99644620) has the molecular formula C28H30BrN3O4S and a molecular weight of 584.54 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 99644620
• Molecular Formula: C28H30BrN3O4S
• Molecular Weight: 584.54 g/mol
• Exact Mass: 583.11
• IUPAC Name: 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1
• InChI: InChI=1S/C28H30BrN3O4S/c1-20(22-9-3-2-4-10-22)30-28(34)25-12-5-6-13-26(25)31-27(33)23-14-16-32(17-15-23)37(35,36)19-21-8-7-11-24(29)18-21/h2-13,18,20,23H,14-17,19H2,1H3,(H,30,34)(H,31,33)/t20-/m1/s1
• InChIKey: YRIANIYQFGXJGF-HXUWFJFHSA-N
• XLogP: 5.12
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide (CID 99644620) is 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide is C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1.

What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?

The InChIKey is YRIANIYQFGXJGF-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30BrN3O4S/c1-20(22-9-3-2-4-10-22)30-28(34)25-12-5-6-13-26(25)31-27(33)23-14-16-32(17-15-23)37(35,36)19-21-8-7-11-24(29)18-21/h2-13,18,20,23H,14-17,19H2,1H3,(H,30,34)(H,31,33)/t20-/m1/s1.

What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide?

1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 584.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99644620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).