2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C18H21N5O4S — CID 122308110

IUPAC2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c1
InChIInChI=1S/C18H21N5O4S/c1-26-14-5-6-15(27-2)16(11-14)28(24,25)22-8-7-19-17-12-18(21-13-20-17)23-9-3-4-10-23/h3-6,9-13,22H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyGIFFYKSXVYJRBC-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.67
Rot. Bonds9

About 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122308110) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122308110
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c1
InChIInChI=1S/C18H21N5O4S/c1-26-14-5-6-15(27-2)16(11-14)28(24,25)22-8-7-19-17-12-18(21-13-20-17)23-9-3-4-10-23/h3-6,9-13,22H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyGIFFYKSXVYJRBC-UHFFFAOYSA-N
XLogP1.67
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.67
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

5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328514
5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328448
2,5-dimethoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721113
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
CID 122308122
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122328888
2-methoxy-5-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327866
1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122308347
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
2,5-dimethoxy-N-[2-(1-methylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789260

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122308110) is 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is GIFFYKSXVYJRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-26-14-5-6-15(27-2)16(11-14)28(24,25)22-8-7-19-17-12-18(21-13-20-17)23-9-3-4-10-23/h3-6,9-13,22H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122308110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).