2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C18H19N7O2S — CID 122291287

IUPAC2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2C#N)cc(-n2ccnc2C)n1
InChIInChI=1S/C18H19N7O2S/c1-13-23-17(11-18(24-13)25-10-9-20-14(25)2)21-7-8-22-28(26,27)16-6-4-3-5-15(16)12-19/h3-6,9-11,22H,7-8H2,1-2H3,(H,21,23,24)
InChIKeyIKBIHDYELJITDM-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.54
Rot. Bonds7

About 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122291287) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122291287
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2C#N)cc(-n2ccnc2C)n1
InChIInChI=1S/C18H19N7O2S/c1-13-23-17(11-18(24-13)25-10-9-20-14(25)2)21-7-8-22-28(26,27)16-6-4-3-5-15(16)12-19/h3-6,9-11,22H,7-8H2,1-2H3,(H,21,23,24)
InChIKeyIKBIHDYELJITDM-UHFFFAOYSA-N
XLogP1.54
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.54
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-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122291281
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 121074784
4-methoxy-2,5-dimethyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121074768
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-1-sulfonamide
CID 122290996
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]butane-1-sulfonamide
CID 121074772
4-methoxy-3-methyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121074767
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-2-carboxamide
CID 121074510
3-chloro-2-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290976
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyridine-2-carboxamide
CID 122291040
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,2-diphenylacetamide
CID 121074531
2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314887
2-bromo-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121074535

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122291287) is 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccccc2C#N)cc(-n2ccnc2C)n1.
What is the InChIKey of 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is IKBIHDYELJITDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-13-23-17(11-18(24-13)25-10-9-20-14(25)2)21-7-8-22-28(26,27)16-6-4-3-5-15(16)12-19/h3-6,9-11,22H,7-8H2,1-2H3,(H,21,23,24).
What are the key properties of 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122291287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).