4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

C29H35FN6O5S — CID 146242920

IUPAC4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCN(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C29H35FN6O5S/c1-33(2)42(40,41)24-11-9-23(10-12-24)36-19-22(32-27(28(36)37)34-14-16-35(17-15-34)29(38)39)4-3-13-31-26-18-25(26)20-5-7-21(30)8-6-20/h5-12,19,25-26,31H,3-4,13-18H2,1-2H3,(H,38,39)/t25-,26+/m0/s1
InChIKeyWNNZYCQNTZCHAO-IZZNHLLZSA-N
MW598.70 g/mol
LogP2.50
Rot. Bonds10

About 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146242920) has the molecular formula C29H35FN6O5S and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146242920
Molecular FormulaC29H35FN6O5S
Molecular Weight598.70 g/mol
Exact Mass598.24
IUPAC Name4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCN(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C29H35FN6O5S/c1-33(2)42(40,41)24-11-9-23(10-12-24)36-19-22(32-27(28(36)37)34-14-16-35(17-15-34)29(38)39)4-3-13-31-26-18-25(26)20-5-7-21(30)8-6-20/h5-12,19,25-26,31H,3-4,13-18H2,1-2H3,(H,38,39)/t25-,26+/m0/s1
InChIKeyWNNZYCQNTZCHAO-IZZNHLLZSA-N
XLogP2.50
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 52.50
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-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (CID 146242920) is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is CN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCN(C(=O)O)CC3)c2=O)cc1.
What is the InChIKey of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is WNNZYCQNTZCHAO-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H35FN6O5S/c1-33(2)42(40,41)24-11-9-23(10-12-24)36-19-22(32-27(28(36)37)34-14-16-35(17-15-34)29(38)39)4-3-13-31-26-18-25(26)20-5-7-21(30)8-6-20/h5-12,19,25-26,31H,3-4,13-18H2,1-2H3,(H,38,39)/t25-,26+/m0/s1.
What are the key properties of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 598.70 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146242920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).