4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C25H32N6O2S — CID 162659384

IUPAC4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)cc1
InChIInChI=1S/C25H32N6O2S/c1-2-3-4-5-20-6-12-23(13-7-20)34(32,33)30-22-10-8-21(9-11-22)28-24-14-15-27-25(29-24)31-18-16-26-17-19-31/h6-15,26,30H,2-5,16-19H2,1H3,(H,27,28,29)
InChIKeyCDAUMHZDVCDAFS-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.16
Rot. Bonds10

About 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 162659384) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID162659384
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)cc1
InChIInChI=1S/C25H32N6O2S/c1-2-3-4-5-20-6-12-23(13-7-20)34(32,33)30-22-10-8-21(9-11-22)28-24-14-15-27-25(29-24)31-18-16-26-17-19-31/h6-15,26,30H,2-5,16-19H2,1H3,(H,27,28,29)
InChIKeyCDAUMHZDVCDAFS-UHFFFAOYSA-N
XLogP4.16
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3868589
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
N-(4-morpholin-4-ylphenyl)-4-pentylbenzenesulfonamide
CID 3812810
2-(1,4-diazepan-1-yl)-N-ethylpyrimidin-4-amine
CID 121204945
5-[(2-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-dihydroinden-2-one
CID 148878335
N-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2-piperazin-1-ylpyrimidin-4-amine
CID 142537405
2-amino-N-(4-butylphenyl)pyridine-4-sulfonamide
CID 62145322
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735
4-ethyl-N-[4-[(2-methylpyrimidin-4-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683655
2-piperazin-1-yl-N-(4-pyridazin-3-ylphenyl)pyrimidin-4-amine
CID 175927659
N-anthracen-2-yl-4-pentylbenzenesulfonamide
CID 3844846
4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide
CID 84552359

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 162659384) is 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CCCCCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)cc1.
What is the InChIKey of 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is CDAUMHZDVCDAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-2-3-4-5-20-6-12-23(13-7-20)34(32,33)30-22-10-8-21(9-11-22)28-24-14-15-27-25(29-24)31-18-16-26-17-19-31/h6-15,26,30H,2-5,16-19H2,1H3,(H,27,28,29).
What are the key properties of 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 480.64 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 162659384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).