6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline

C23H23F2N4O3S- — CID 90080283

IUPAC6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline
SMILESO=C(c1ccc2ncc(N3CCNCC3)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C23H24F2N4O3S/c24-18-11-15(2-1-5-28-33(31)32)22(25)20(13-18)23(30)16-3-4-21-17(10-16)12-19(14-27-21)29-8-6-26-7-9-29/h3-4,10-14,26,28H,1-2,5-9H2,(H,31,32)/p-1
InChIKeyRCZUCLVGTADYDQ-UHFFFAOYSA-M
MW473.53 g/mol
LogP2.47
Rot. Bonds8

About 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline

6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline (PubChem CID 90080283) has the molecular formula C23H23F2N4O3S- and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline.

Molecular Properties

Compound Name6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline
PubChem CID90080283
Molecular FormulaC23H23F2N4O3S-
Molecular Weight473.53 g/mol
Exact Mass473.15
IUPAC Name6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline
SMILESO=C(c1ccc2ncc(N3CCNCC3)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C23H24F2N4O3S/c24-18-11-15(2-1-5-28-33(31)32)22(25)20(13-18)23(30)16-3-4-21-17(10-16)12-19(14-27-21)29-8-6-26-7-9-29/h3-4,10-14,26,28H,1-2,5-9H2,(H,31,32)/p-1
InChIKeyRCZUCLVGTADYDQ-UHFFFAOYSA-M
XLogP2.47
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline?
The IUPAC name of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline (CID 90080283) is 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline.
What is the SMILES notation for 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline?
The canonical SMILES for 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline is O=C(c1ccc2ncc(N3CCNCC3)cc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F.
What is the InChIKey of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline?
The InChIKey is RCZUCLVGTADYDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24F2N4O3S/c24-18-11-15(2-1-5-28-33(31)32)22(25)20(13-18)23(30)16-3-4-21-17(10-16)12-19(14-27-21)29-8-6-26-7-9-29/h3-4,10-14,26,28H,1-2,5-9H2,(H,31,32)/p-1.
What are the key properties of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline?
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline has a molecular weight of 473.53 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]-3-piperazin-1-ylquinoline is sourced from PubChem (CID 90080283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).