N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide

C17H22N6O5S — CID 121074909

IUPACN-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C17H22N6O5S/c1-13-20-16(12-17(21-13)22-8-10-28-11-9-22)18-6-7-19-29(26,27)15-4-2-14(3-5-15)23(24)25/h2-5,12,19H,6-11H2,1H3,(H,18,20,21)
InChIKeyQJKVMSWJEWMPJR-UHFFFAOYSA-N
MW422.47 g/mol
LogP0.92
Rot. Bonds8

About N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide

N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 121074909) has the molecular formula C17H22N6O5S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID121074909
Molecular FormulaC17H22N6O5S
Molecular Weight422.47 g/mol
Exact Mass422.14
IUPAC NameN-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C17H22N6O5S/c1-13-20-16(12-17(21-13)22-8-10-28-11-9-22)18-6-7-19-29(26,27)15-4-2-14(3-5-15)23(24)25/h2-5,12,19H,6-11H2,1H3,(H,18,20,21)
InChIKeyQJKVMSWJEWMPJR-UHFFFAOYSA-N
XLogP0.92
TPSA139.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 50.92
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'}

Analyze N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
CID 46268131
2,4-dimethyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 70702502
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 122321788
2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 50945553
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1-phenylmethanesulfonamide
CID 50947326
2,5-dichloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074892
1,3,5-trimethyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
CID 122294278
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
1-ethyl-2-methyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122294298
4-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075504
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide (CID 121074909) is N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(N2CCOCC2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is QJKVMSWJEWMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O5S/c1-13-20-16(12-17(21-13)22-8-10-28-11-9-22)18-6-7-19-29(26,27)15-4-2-14(3-5-15)23(24)25/h2-5,12,19H,6-11H2,1H3,(H,18,20,21).
What are the key properties of N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 422.47 g/mol, XLogP of 0.92, 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-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 121074909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).