N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide

C22H25BrN6O4S2 — CID 91610973

About N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 91610973) has the molecular formula C22H25BrN6O4S2 and a molecular weight of 581.52 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 91610973
• Molecular Formula: C22H25BrN6O4S2
• Molecular Weight: 581.52 g/mol
• Exact Mass: 580.06
• IUPAC Name: N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: C=S(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(Nc2ncc(Br)c(NCCNC(C)=O)n2)cc1
• InChI: InChI=1S/C22H25BrN6O4S2/c1-15(30)24-12-13-25-21-20(23)14-26-22(28-21)27-16-4-8-18(9-5-16)34(3)29-35(31,32)19-10-6-17(33-2)7-11-19/h4-11,14,29H,3,12-13H2,1-2H3,(H,24,30)(H2,25,26,27,28)
• InChIKey: WRBIRDKXBYNGEN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 134.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide (CID 91610973) is N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide is C=S(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(Nc2ncc(Br)c(NCCNC(C)=O)n2)cc1.

What is the InChIKey of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is WRBIRDKXBYNGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O4S2/c1-15(30)24-12-13-25-21-20(23)14-26-22(28-21)27-16-4-8-18(9-5-16)34(3)29-35(31,32)19-10-6-17(33-2)7-11-19/h4-11,14,29H,3,12-13H2,1-2H3,(H,24,30)(H2,25,26,27,28).

What are the key properties of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 581.52 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 91610973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).