4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C21H28N6O3S — CID 122328610

IUPAC4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCNc2cc(-n3cnc(C)c3C)ncn2)cc1
InChIInChI=1S/C21H28N6O3S/c1-4-5-12-30-18-6-8-19(9-7-18)31(28,29)26-11-10-22-20-13-21(24-14-23-20)27-15-25-16(2)17(27)3/h6-9,13-15,26H,4-5,10-12H2,1-3H3,(H,22,23,24)
InChIKeyMSMRFQFCLAWOOF-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.85
Rot. Bonds11

About 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122328610) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122328610
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCNc2cc(-n3cnc(C)c3C)ncn2)cc1
InChIInChI=1S/C21H28N6O3S/c1-4-5-12-30-18-6-8-19(9-7-18)31(28,29)26-11-10-22-20-13-21(24-14-23-20)27-15-25-16(2)17(27)3/h6-9,13-15,26H,4-5,10-12H2,1-3H3,(H,22,23,24)
InChIKeyMSMRFQFCLAWOOF-UHFFFAOYSA-N
XLogP2.85
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.85
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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Related Compounds

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 70703791
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122328620
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122328888
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122328631
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074012
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 122328885
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122328858
1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328843
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121072647
4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064553
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-ethoxy-3-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290992

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122328610) is 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCCNc2cc(-n3cnc(C)c3C)ncn2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is MSMRFQFCLAWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-4-5-12-30-18-6-8-19(9-7-18)31(28,29)26-11-10-22-20-13-21(24-14-23-20)27-15-25-16(2)17(27)3/h6-9,13-15,26H,4-5,10-12H2,1-3H3,(H,22,23,24).
What are the key properties of 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122328610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).