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

C25H35ClN4O6S — CID 59327347

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

3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 59327347) has the molecular formula C25H35ClN4O6S and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 59327347
• Molecular Formula: C25H35ClN4O6S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.20
• IUPAC Name: 3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-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(CC)C(C)C3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1
• InChI: InChI=1S/C25H35ClN4O6S/c1-5-17(19-10-7-15(4)36-19)27-20-21(24(33)23(20)32)28-18-9-8-16(26)25(22(18)31)37(34,35)30-12-11-29(6-2)14(3)13-30/h8-9,14-15,17,19,27-28,31H,5-7,10-13H2,1-4H3/t14?,15-,17-,19-/m1/s1
• InChIKey: AKBMFTCDQJZLBC-AONXHRAZSA-N
• XLogP: 2.86
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	2.86
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-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (CID 59327347) is 3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-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-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-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(CC)C(C)C3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1.

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

The InChIKey is AKBMFTCDQJZLBC-AONXHRAZSA-N. The full InChI is InChI=1S/C25H35ClN4O6S/c1-5-17(19-10-7-15(4)36-19)27-20-21(24(33)23(20)32)28-18-9-8-16(26)25(22(18)31)37(34,35)30-12-11-29(6-2)14(3)13-30/h8-9,14-15,17,19,27-28,31H,5-7,10-13H2,1-4H3/t14?,15-,17-,19-/m1/s1.

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

3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 555.10 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59327347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).