N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

C23H19N5O5S — CID 134144073

IUPACN-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Nc2nccc(-c3ccc(Oc4ccccc4[N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19N5O5S/c1-34(31,32)27-18-10-8-17(9-11-18)25-23-24-15-14-20(26-23)16-6-12-19(13-7-16)33-22-5-3-2-4-21(22)28(29)30/h2-15,27H,1H3,(H,24,25,26)
InChIKeyMGLYIFAQEIHLRX-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.96
Rot. Bonds8

About N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 134144073) has the molecular formula C23H19N5O5S and a molecular weight of 477.50 g/mol. Its IUPAC name is N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID134144073
Molecular FormulaC23H19N5O5S
Molecular Weight477.50 g/mol
Exact Mass477.11
IUPAC NameN-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Nc2nccc(-c3ccc(Oc4ccccc4[N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19N5O5S/c1-34(31,32)27-18-10-8-17(9-11-18)25-23-24-15-14-20(26-23)16-6-12-19(13-7-16)33-22-5-3-2-4-21(22)28(29)30/h2-15,27H,1H3,(H,24,25,26)
InChIKeyMGLYIFAQEIHLRX-UHFFFAOYSA-N
XLogP4.96
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 134144073) is N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Nc2nccc(-c3ccc(Oc4ccccc4[N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is MGLYIFAQEIHLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5S/c1-34(31,32)27-18-10-8-17(9-11-18)25-23-24-15-14-20(26-23)16-6-12-19(13-7-16)33-22-5-3-2-4-21(22)28(29)30/h2-15,27H,1H3,(H,24,25,26).
What are the key properties of N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 477.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(2-nitrophenoxy)phenyl]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 134144073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).