N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

C25H23N5O5S — CID 175567096

IUPACN-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESCOc1cc(C(C)Nc2nccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C25H23N5O5S/c1-17(19-8-13-22(23(16-19)35-2)18-6-4-3-5-7-18)27-25-26-15-14-24(28-25)29-36(33,34)21-11-9-20(10-12-21)30(31)32/h3-17H,1-2H3,(H2,26,27,28,29)
InChIKeyUFTSJRQCYJPJFE-UHFFFAOYSA-N
MW505.56 g/mol
LogP5.03
Rot. Bonds9

About N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (PubChem CID 175567096) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
PubChem CID175567096
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC NameN-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESCOc1cc(C(C)Nc2nccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C25H23N5O5S/c1-17(19-8-13-22(23(16-19)35-2)18-6-4-3-5-7-18)27-25-26-15-14-24(28-25)29-36(33,34)21-11-9-20(10-12-21)30(31)32/h3-17H,1-2H3,(H2,26,27,28,29)
InChIKeyUFTSJRQCYJPJFE-UHFFFAOYSA-N
XLogP5.03
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.03
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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Related Compounds

methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate
CID 171778695
N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
CID 171778701
N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
CID 175567101
N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 91542721
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide
CID 3127937
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide
CID 5022544
4-(4-nitrophenoxy)-N-pyridin-2-ylbenzenesulfonamide
CID 1378990

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (CID 175567096) is N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is COc1cc(C(C)Nc2nccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)ccc1-c1ccccc1.
What is the InChIKey of N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The InChIKey is UFTSJRQCYJPJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-17(19-8-13-22(23(16-19)35-2)18-6-4-3-5-7-18)27-25-26-15-14-24(28-25)29-36(33,34)21-11-9-20(10-12-21)30(31)32/h3-17H,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide has a molecular weight of 505.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 175567096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).