4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C17H18IN5O2S — CID 122308806

IUPAC4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc(I)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C17H18IN5O2S/c1-13-21-16(12-17(22-13)23-10-2-3-11-23)19-8-9-20-26(24,25)15-6-4-14(18)5-7-15/h2-7,10-12,20H,8-9H2,1H3,(H,19,21,22)
InChIKeyUHWHTFXRIPDEFQ-UHFFFAOYSA-N
MW483.34 g/mol
LogP2.57
Rot. Bonds7

About 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122308806) has the molecular formula C17H18IN5O2S and a molecular weight of 483.34 g/mol. Its IUPAC name is 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122308806
Molecular FormulaC17H18IN5O2S
Molecular Weight483.34 g/mol
Exact Mass483.02
IUPAC Name4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc(I)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C17H18IN5O2S/c1-13-21-16(12-17(22-13)23-10-2-3-11-23)19-8-9-20-26(24,25)15-6-4-14(18)5-7-15/h2-7,10-12,20H,8-9H2,1H3,(H,19,21,22)
InChIKeyUHWHTFXRIPDEFQ-UHFFFAOYSA-N
XLogP2.57
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308771
4-[2-(dimethylsulfamoylamino)ethylamino]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122308533
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122290051
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308729
N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122308770
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121074792
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122290039
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122308806) is 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccc(I)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is UHWHTFXRIPDEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5O2S/c1-13-21-16(12-17(22-13)23-10-2-3-11-23)19-8-9-20-26(24,25)15-6-4-14(18)5-7-15/h2-7,10-12,20H,8-9H2,1H3,(H,19,21,22).
What are the key properties of 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 483.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).