4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

C28H35FN6O3S — CID 146243006

IUPAC4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCNCC3)c2=O)cc1
InChIInChI=1S/C28H35FN6O3S/c1-33(2)39(37,38)24-11-9-23(10-12-24)35-19-22(32-27(28(35)36)34-16-14-30-15-17-34)4-3-13-31-26-18-25(26)20-5-7-21(29)8-6-20/h5-12,19,25-26,30-31H,3-4,13-18H2,1-2H3/t25-,26+/m0/s1
InChIKeyAQLSGSDJNZTTCW-IZZNHLLZSA-N
MW554.69 g/mol
LogP2.11
Rot. Bonds10

About 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146243006) has the molecular formula C28H35FN6O3S and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID146243006
Molecular FormulaC28H35FN6O3S
Molecular Weight554.69 g/mol
Exact Mass554.25
IUPAC Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCNCC3)c2=O)cc1
InChIInChI=1S/C28H35FN6O3S/c1-33(2)39(37,38)24-11-9-23(10-12-24)35-19-22(32-27(28(35)36)34-16-14-30-15-17-34)4-3-13-31-26-18-25(26)20-5-7-21(29)8-6-20/h5-12,19,25-26,30-31H,3-4,13-18H2,1-2H3/t25-,26+/m0/s1
InChIKeyAQLSGSDJNZTTCW-IZZNHLLZSA-N
XLogP2.11
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 146243006) is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCNCC3)c2=O)cc1.
What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is AQLSGSDJNZTTCW-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-33(2)39(37,38)24-11-9-23(10-12-24)35-19-22(32-27(28(35)36)34-16-14-30-15-17-34)4-3-13-31-26-18-25(26)20-5-7-21(29)8-6-20/h5-12,19,25-26,30-31H,3-4,13-18H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 554.69 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146243006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).