N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide

C17H19N7O4S — CID 121074784

IUPACN-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(-n2ccnc2C)n1
InChIInChI=1S/C17H19N7O4S/c1-12-21-16(11-17(22-12)23-9-8-18-13(23)2)19-6-7-20-29(27,28)15-5-3-4-14(10-15)24(25)26/h3-5,8-11,20H,6-7H2,1-2H3,(H,19,21,22)
InChIKeyLYRLMADJBXSBRL-UHFFFAOYSA-N
MW417.45 g/mol
LogP1.58
Rot. Bonds8

About N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide

N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 121074784) has the molecular formula C17H19N7O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
PubChem CID121074784
Molecular FormulaC17H19N7O4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC NameN-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(-n2ccnc2C)n1
InChIInChI=1S/C17H19N7O4S/c1-12-21-16(11-17(22-12)23-9-8-18-13(23)2)19-6-7-20-29(27,28)15-5-3-4-14(10-15)24(25)26/h3-5,8-11,20H,6-7H2,1-2H3,(H,19,21,22)
InChIKeyLYRLMADJBXSBRL-UHFFFAOYSA-N
XLogP1.58
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-methyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121074767
2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122291287
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]butane-1-sulfonamide
CID 121074772
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
CID 133269912
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-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-1-sulfonamide
CID 122290996
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074012
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122290051
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 N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide (CID 121074784) is N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(-n2ccnc2C)n1.
What is the InChIKey of N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is LYRLMADJBXSBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S/c1-12-21-16(11-17(22-12)23-9-8-18-13(23)2)19-6-7-20-29(27,28)15-5-3-4-14(10-15)24(25)26/h3-5,8-11,20H,6-7H2,1-2H3,(H,19,21,22).
What are the key properties of N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 417.45 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121074784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).