2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate

C32H38N6O10S — CID 70639342

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate (PubChem CID 70639342) has the molecular formula C32H38N6O10S and a molecular weight of 698.76 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate.

Molecular Properties

• Compound Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate
• PubChem CID: 70639342
• Molecular Formula: C32H38N6O10S
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.24
• IUPAC Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)CCCCON(O)O
• InChI: InChI=1S/C32H38N6O10S/c1-32(2,3)22-13-15-23(16-14-22)49(42,43)37-28-27(48-25-11-6-5-10-24(25)44-4)31(36-30(35-28)29-33-17-9-18-34-29)46-21-20-45-26(39)12-7-8-19-47-38(40)41/h5-6,9-11,13-18,40-41H,7-8,12,19-21H2,1-4H3,(H,35,36,37)
• InChIKey: UXUDGSWXNHNXPU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 204.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate?

The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate (CID 70639342) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate.

What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate?

The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)CCCCON(O)O.

What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate?

The InChIKey is UXUDGSWXNHNXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O10S/c1-32(2,3)22-13-15-23(16-14-22)49(42,43)37-28-27(48-25-11-6-5-10-24(25)44-4)31(36-30(35-28)29-33-17-9-18-34-29)46-21-20-45-26(39)12-7-8-19-47-38(40)41/h5-6,9-11,13-18,40-41H,7-8,12,19-21H2,1-4H3,(H,35,36,37).

What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate?

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate has a molecular weight of 698.76 g/mol, XLogP of 4.94, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate is sourced from PubChem (CID 70639342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).