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

C31H41FN6O3S — CID 153362971

IUPAC4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCNCC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C31H41FN6O3S/c1-4-17-36(29-21-28(29)23-7-9-24(32)10-8-23)18-5-6-25-22-38(31(39)30(34-25)37-19-15-33-16-20-37)26-11-13-27(14-12-26)42(40,41)35(2)3/h7-14,22,28-29,33H,4-6,15-21H2,1-3H3/t28-,29+/m0/s1
InChIKeyLOTLZBYZKTURIP-URLMMPGGSA-N
MW596.77 g/mol
LogP3.23
Rot. Bonds12

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

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 153362971) has the molecular formula C31H41FN6O3S and a molecular weight of 596.77 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID153362971
Molecular FormulaC31H41FN6O3S
Molecular Weight596.77 g/mol
Exact Mass596.29
IUPAC Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCNCC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C31H41FN6O3S/c1-4-17-36(29-21-28(29)23-7-9-24(32)10-8-23)18-5-6-25-22-38(31(39)30(34-25)37-19-15-33-16-20-37)26-11-13-27(14-12-26)42(40,41)35(2)3/h7-14,22,28-29,33H,4-6,15-21H2,1-3H3/t28-,29+/m0/s1
InChIKeyLOTLZBYZKTURIP-URLMMPGGSA-N
XLogP3.23
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[2-[[3-Oxo-4-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]benzenesulfonamide
CID 16025818
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 137637767
2-(4-benzylpiperidin-1-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2498147
2-(4-benzhydrylpiperazin-1-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 4642015
4-(2-{[4-(3,4-Dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}ethyl)benzene-1-sulfonamide
CID 16025755
4-(2-{[4-(2,4-Dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}ethyl)benzenesulfonamide
CID 16025825
2-[4-(2-phenylethyl)piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42929211
4-(2-{[4-(3-Fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}ethyl)benzenesulfonamide
CID 8721605
2-[4-(4-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 25884792
N~1~-(4-{[3-(4-Fluorophenyl)-4-methylpiperazino]sulfonyl}phenyl)acetamide
CID 53189152
N-(3-Fluorophenyl)-2-{4-[4-(propan-2-YL)benzenesulfonyl]piperazin-1-YL}acetamide
CID 2264965
N-(4-Fluorophenyl)-2-{4-[4-(propan-2-YL)benzenesulfonyl]piperazin-1-YL}acetamide
CID 4244456

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]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]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 153362971) is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]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]-propylamino]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]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is CCCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCNCC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LOTLZBYZKTURIP-URLMMPGGSA-N. The full InChI is InChI=1S/C31H41FN6O3S/c1-4-17-36(29-21-28(29)23-7-9-24(32)10-8-23)18-5-6-25-22-38(31(39)30(34-25)37-19-15-33-16-20-37)26-11-13-27(14-12-26)42(40,41)35(2)3/h7-14,22,28-29,33H,4-6,15-21H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 596.77 g/mol, XLogP of 3.23, 12 rotatable bonds, 1 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]-propylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 153362971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).