3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione

C26H37ClN4O6S — CID 59327365

About 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione

3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 59327365) has the molecular formula C26H37ClN4O6S and a molecular weight of 569.12 g/mol. Its IUPAC name is 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 59327365
• Molecular Formula: C26H37ClN4O6S
• Molecular Weight: 569.12 g/mol
• Exact Mass: 568.21
• IUPAC Name: 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCN(C(C)(C)C)CC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1
• InChI: InChI=1S/C26H37ClN4O6S/c1-6-17(19-10-7-15(2)37-19)28-20-21(24(34)23(20)33)29-18-9-8-16(27)25(22(18)32)38(35,36)31-13-11-30(12-14-31)26(3,4)5/h8-9,15,17,19,28-29,32H,6-7,10-14H2,1-5H3/t15-,17-,19-/m1/s1
• InChIKey: LUEBNWRVYODQNT-SZVBFZGTSA-N
• XLogP: 3.25
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.12
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (CID 59327365) is 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCN(C(C)(C)C)CC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1.

What is the InChIKey of 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is LUEBNWRVYODQNT-SZVBFZGTSA-N. The full InChI is InChI=1S/C26H37ClN4O6S/c1-6-17(19-10-7-15(2)37-19)28-20-21(24(34)23(20)33)29-18-9-8-16(27)25(22(18)32)38(35,36)31-13-11-30(12-14-31)26(3,4)5/h8-9,15,17,19,28-29,32H,6-7,10-14H2,1-5H3/t15-,17-,19-/m1/s1.

What are the key properties of 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 569.12 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59327365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).