2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

C26H23FN4O4S2 — CID 118226924

About 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 118226924) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 118226924
• Molecular Formula: C26H23FN4O4S2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.11
• IUPAC Name: 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: O=C(CNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C26H23FN4O4S2/c27-22-11-7-18(13-28-22)17-6-10-20-21(12-17)36-26(31-20)24(25(33)29-14-23(32)30-19-8-9-19)37(34,35)15-16-4-2-1-3-5-16/h1-7,10-13,19,24H,8-9,14-15H2,(H,29,33)(H,30,32)
• InChIKey: CLHZIKCWBUWLQU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (CID 118226924) is 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is O=C(CNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccccc1)NC1CC1.

What is the InChIKey of 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is CLHZIKCWBUWLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c27-22-11-7-18(13-28-22)17-6-10-20-21(12-17)36-26(31-20)24(25(33)29-14-23(32)30-19-8-9-19)37(34,35)15-16-4-2-1-3-5-16/h1-7,10-13,19,24H,8-9,14-15H2,(H,29,33)(H,30,32).

What are the key properties of 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?

2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 538.63 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 118226924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).