(2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide

C23H24F2N4O5S — CID 11912348

About (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide

(2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide (PubChem CID 11912348) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
• PubChem CID: 11912348
• Molecular Formula: C23H24F2N4O5S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
• SMILES: O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCN1C(=O)c1cccc(F)c1
• InChI: InChI=1S/C23H24F2N4O5S/c24-16-6-8-18(9-7-16)35(33,34)28-11-12-29(23(32)15-3-1-4-17(25)13-15)20(14-28)22(31)27-19-5-2-10-26-21(19)30/h1,3-4,6-9,13,19-20H,2,5,10-12,14H2,(H,26,30)(H,27,31)/t19-,20-/m0/s1
• InChIKey: MDAHALSIRMTUBN-PMACEKPBSA-N
• XLogP: 0.87
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

The IUPAC name of (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide (CID 11912348) is (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide is O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCN1C(=O)c1cccc(F)c1.

What is the InChIKey of (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

The InChIKey is MDAHALSIRMTUBN-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c24-16-6-8-18(9-7-16)35(33,34)28-11-12-29(23(32)15-3-1-4-17(25)13-15)20(14-28)22(31)27-19-5-2-10-26-21(19)30/h1,3-4,6-9,13,19-20H,2,5,10-12,14H2,(H,26,30)(H,27,31)/t19-,20-/m0/s1.

What are the key properties of (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

(2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-fluorobenzoyl)-4-(4-fluorophenyl)sulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide is sourced from PubChem (CID 11912348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).