N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide

C17H26FN7O2S — CID 59145018

IUPACN-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C17H26FN7O2S/c1-2-28(26,27)22-16-13-21-25(14-16)6-4-3-5-23-7-9-24(10-8-23)17-19-11-15(18)12-20-17/h11-14,22H,2-10H2,1H3
InChIKeyWUVDLELKLIFXRM-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.18
Rot. Bonds9

About N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide

N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide (PubChem CID 59145018) has the molecular formula C17H26FN7O2S and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide
PubChem CID59145018
Molecular FormulaC17H26FN7O2S
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC NameN-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C17H26FN7O2S/c1-2-28(26,27)22-16-13-21-25(14-16)6-4-3-5-23-7-9-24(10-8-23)17-19-11-15(18)12-20-17/h11-14,22H,2-10H2,1H3
InChIKeyWUVDLELKLIFXRM-UHFFFAOYSA-N
XLogP1.18
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide (CID 59145018) is N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1.
What is the InChIKey of N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide?
The InChIKey is WUVDLELKLIFXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN7O2S/c1-2-28(26,27)22-16-13-21-25(14-16)6-4-3-5-23-7-9-24(10-8-23)17-19-11-15(18)12-20-17/h11-14,22H,2-10H2,1H3.
What are the key properties of N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide?
N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide has a molecular weight of 411.51 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]ethanesulfonamide is sourced from PubChem (CID 59145018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).