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

C21H22N6O5S — CID 46268131

IUPACN-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C21H22N6O5S/c1-15-22-20(14-21(23-15)26-10-12-32-13-11-26)24-16-2-4-17(5-3-16)25-33(30,31)19-8-6-18(7-9-19)27(28)29/h2-9,14,25H,10-13H2,1H3,(H,22,23,24)
InChIKeyVBQJJFSPANWYPW-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.07
Rot. Bonds7

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

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 46268131) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
PubChem CID46268131
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC NameN-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C21H22N6O5S/c1-15-22-20(14-21(23-15)26-10-12-32-13-11-26)24-16-2-4-17(5-3-16)25-33(30,31)19-8-6-18(7-9-19)27(28)29/h2-9,14,25H,10-13H2,1H3,(H,22,23,24)
InChIKeyVBQJJFSPANWYPW-UHFFFAOYSA-N
XLogP3.07
TPSA139.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide (CID 46268131) is N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCOCC2)n1.
What is the InChIKey of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is VBQJJFSPANWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-15-22-20(14-21(23-15)26-10-12-32-13-11-26)24-16-2-4-17(5-3-16)25-33(30,31)19-8-6-18(7-9-19)27(28)29/h2-9,14,25H,10-13H2,1H3,(H,22,23,24).
What are the key properties of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 470.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46268131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).