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

C24H30BrN3O4S — CID 99939801

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

1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 99939801) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 99939801
• Molecular Formula: C24H30BrN3O4S
• Molecular Weight: 536.49 g/mol
• Exact Mass: 535.11
• IUPAC Name: 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
• SMILES: CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
• InChI: InChI=1S/C24H30BrN3O4S/c1-3-17(2)26-24(30)21-9-4-5-10-22(21)27-23(29)19-11-13-28(14-12-19)33(31,32)16-18-7-6-8-20(25)15-18/h4-10,15,17,19H,3,11-14,16H2,1-2H3,(H,26,30)(H,27,29)/t17-/m1/s1
• InChIKey: GFCWQYSEXVDAJH-QGZVFWFLSA-N
• XLogP: 4.16
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	4.16
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-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide (CID 99939801) is 1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide.

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

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

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

The InChIKey is GFCWQYSEXVDAJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c1-3-17(2)26-24(30)21-9-4-5-10-22(21)27-23(29)19-11-13-28(14-12-19)33(31,32)16-18-7-6-8-20(25)15-18/h4-10,15,17,19H,3,11-14,16H2,1-2H3,(H,26,30)(H,27,29)/t17-/m1/s1.

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

1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 536.49 g/mol, XLogP of 4.16, 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-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99939801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).