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

C18H19N7O4S — CID 122314913

IUPACN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIInChI=1S/C18H19N7O4S/c1-13-5-6-19-17(9-13)24-18-11-16(21-12-22-18)20-7-8-23-30(28,29)15-4-2-3-14(10-15)25(26)27/h2-6,9-12,23H,7-8H2,1H3,(H2,19,20,21,22,24)
InChIKeyIJCZZHIZNXJGDR-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.22
Rot. Bonds9

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

N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 122314913) has the molecular formula C18H19N7O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
PubChem CID122314913
Molecular FormulaC18H19N7O4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC NameN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIInChI=1S/C18H19N7O4S/c1-13-5-6-19-17(9-13)24-18-11-16(21-12-22-18)20-7-8-23-30(28,29)15-4-2-3-14(10-15)25(26)27/h2-6,9-12,23H,7-8H2,1H3,(H2,19,20,21,22,24)
InChIKeyIJCZZHIZNXJGDR-UHFFFAOYSA-N
XLogP2.22
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122314630
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314847
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314887
4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122314879
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
CID 133269912
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 121074784
3,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064606
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562
1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide (CID 122314913) is N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide is Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)ncn2)c1.
What is the InChIKey of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is IJCZZHIZNXJGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4S/c1-13-5-6-19-17(9-13)24-18-11-16(21-12-22-18)20-7-8-23-30(28,29)15-4-2-3-14(10-15)25(26)27/h2-6,9-12,23H,7-8H2,1H3,(H2,19,20,21,22,24).
What are the key properties of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 429.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122314913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).