1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide

C26H32BrN3O4S — CID 51071388

About 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide

1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (PubChem CID 51071388) has the molecular formula C26H32BrN3O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
• PubChem CID: 51071388
• Molecular Formula: C26H32BrN3O4S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 561.13
• IUPAC Name: 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
• InChI: InChI=1S/C26H32BrN3O4S/c1-18-7-2-3-9-22(18)26(32)29-24-11-5-4-10-23(24)28-25(31)19-8-6-16-30(17-19)35(33,34)21-14-12-20(27)13-15-21/h2-3,7,9,12-15,19,23-24H,4-6,8,10-11,16-17H2,1H3,(H,28,31)(H,29,32)/t19?,23-,24-/m1/s1
• InChIKey: OYCHQMGVPOALBA-QLGUMYEUSA-N
• XLogP: 4.02
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (CID 51071388) is 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide is Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.

What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

The InChIKey is OYCHQMGVPOALBA-QLGUMYEUSA-N. The full InChI is InChI=1S/C26H32BrN3O4S/c1-18-7-2-3-9-22(18)26(32)29-24-11-5-4-10-23(24)28-25(31)19-8-6-16-30(17-19)35(33,34)21-14-12-20(27)13-15-21/h2-3,7,9,12-15,19,23-24H,4-6,8,10-11,16-17H2,1H3,(H,28,31)(H,29,32)/t19?,23-,24-/m1/s1.

What are the key properties of 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide has a molecular weight of 562.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide is sourced from PubChem (CID 51071388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).