(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide

C20H25F2N5O7S — CID 70662550

About (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide

(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide (PubChem CID 70662550) has the molecular formula C20H25F2N5O7S and a molecular weight of 517.51 g/mol. Its IUPAC name is (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide
• PubChem CID: 70662550
• Molecular Formula: C20H25F2N5O7S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.14
• IUPAC Name: (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide
• SMILES: CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C(N)=O)CC1=O
• InChI: InChI=1S/C20H25F2N5O7S/c1-25-9-10-26(11-15(25)29)19(31)16(18(23)30)24-35(32,33)13-6-4-5-12(17(13)34-20(21)22)27-8-3-2-7-14(27)28/h4-6,16,20,24H,2-3,7-11H2,1H3,(H2,23,30)/t16-/m0/s1
• InChIKey: ZUXOXSUHMRYIDC-INIZCTEOSA-N
• XLogP: -0.76
• TPSA: 159.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?

The IUPAC name of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide (CID 70662550) is (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide.

What is the SMILES notation for (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?

The canonical SMILES for (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide is CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C(N)=O)CC1=O.

What is the InChIKey of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?

The InChIKey is ZUXOXSUHMRYIDC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25F2N5O7S/c1-25-9-10-26(11-15(25)29)19(31)16(18(23)30)24-35(32,33)13-6-4-5-12(17(13)34-20(21)22)27-8-3-2-7-14(27)28/h4-6,16,20,24H,2-3,7-11H2,1H3,(H2,23,30)/t16-/m0/s1.

What are the key properties of (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide?

(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide has a molecular weight of 517.51 g/mol, XLogP of -0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 70662550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).