N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide

C16H21N7O6S — CID 122325620

IUPACN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N7O6S/c1-4-17-16-20-10(2)7-15(21-16)18-5-6-19-30(28,29)12-8-13(22(24)25)11(3)14(9-12)23(26)27/h7-9,19H,4-6H2,1-3H3,(H2,17,18,20,21)
InChIKeyFWFHTTJGJFKTQT-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.73
Rot. Bonds10

About N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide

N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 122325620) has the molecular formula C16H21N7O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID122325620
Molecular FormulaC16H21N7O6S
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC NameN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N7O6S/c1-4-17-16-20-10(2)7-15(21-16)18-5-6-19-30(28,29)12-8-13(22(24)25)11(3)14(9-12)23(26)27/h7-9,19H,4-6H2,1-3H3,(H2,17,18,20,21)
InChIKeyFWFHTTJGJFKTQT-UHFFFAOYSA-N
XLogP1.73
TPSA182.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide 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-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 121074861
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 70703471
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122325574
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122324772
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325341
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 122324527
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325526
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-methylimidazole-4-sulfonamide
CID 122325559
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 70703973

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide (CID 122325620) is N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide is CCNc1nc(C)cc(NCCNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is FWFHTTJGJFKTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O6S/c1-4-17-16-20-10(2)7-15(21-16)18-5-6-19-30(28,29)12-8-13(22(24)25)11(3)14(9-12)23(26)27/h7-9,19H,4-6H2,1-3H3,(H2,17,18,20,21).
What are the key properties of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 439.45 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 122325620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).