3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione

C25H35ClN4O6S — CID 59327363

About 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione

3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 59327363) has the molecular formula C25H35ClN4O6S and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 59327363
• Molecular Formula: C25H35ClN4O6S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.20
• IUPAC Name: 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CCCN1CCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(N[C@H](CC)[C@H]4CC[C@@H](C)O4)c(=O)c3=O)c2O)CC1
• InChI: InChI=1S/C25H35ClN4O6S/c1-4-10-29-11-13-30(14-12-29)37(34,35)25-16(26)7-8-18(22(25)31)28-21-20(23(32)24(21)33)27-17(5-2)19-9-6-15(3)36-19/h7-8,15,17,19,27-28,31H,4-6,9-14H2,1-3H3/t15-,17-,19-/m1/s1
• InChIKey: LHTBYNHVQHBQEA-SZVBFZGTSA-N
• XLogP: 2.86
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• 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-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (CID 59327363) is 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-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-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione is CCCN1CCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(N[C@H](CC)[C@H]4CC[C@@H](C)O4)c(=O)c3=O)c2O)CC1.

What is the InChIKey of 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is LHTBYNHVQHBQEA-SZVBFZGTSA-N. The full InChI is InChI=1S/C25H35ClN4O6S/c1-4-10-29-11-13-30(14-12-29)37(34,35)25-16(26)7-8-18(22(25)31)28-21-20(23(32)24(21)33)27-17(5-2)19-9-6-15(3)36-19/h7-8,15,17,19,27-28,31H,4-6,9-14H2,1-3H3/t15-,17-,19-/m1/s1.

What are the key properties of 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?

3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-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, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59327363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).