N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

C26H40N4O4S — CID 68942333

About N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 68942333) has the molecular formula C26H40N4O4S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
• PubChem CID: 68942333
• Molecular Formula: C26H40N4O4S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.28
• IUPAC Name: N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC[C@H](NCC(C)(C)C)CC2(C)C)cc1
• InChI: InChI=1S/C26H40N4O4S/c1-18-7-10-20(11-8-18)35(33,34)30-14-13-27-24(32)21(30)15-23(31)29-22-12-9-19(16-26(22,5)6)28-17-25(2,3)4/h7-8,10-11,13-14,19,21-22,28H,9,12,15-17H2,1-6H3,(H,27,32)(H,29,31)/t19-,21+,22+/m0/s1
• InChIKey: CAJBPLNTTZFUER-KSEOMHKRSA-N
• XLogP: 3.04
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

The IUPAC name of N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 68942333) is N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

What is the SMILES notation for N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

The canonical SMILES for N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC[C@H](NCC(C)(C)C)CC2(C)C)cc1.

What is the InChIKey of N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

The InChIKey is CAJBPLNTTZFUER-KSEOMHKRSA-N. The full InChI is InChI=1S/C26H40N4O4S/c1-18-7-10-20(11-8-18)35(33,34)30-14-13-27-24(32)21(30)15-23(31)29-22-12-9-19(16-26(22,5)6)28-17-25(2,3)4/h7-8,10-11,13-14,19,21-22,28H,9,12,15-17H2,1-6H3,(H,27,32)(H,29,31)/t19-,21+,22+/m0/s1.

What are the key properties of N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 504.70 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 68942333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).