N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide

C31H31N9O10S2 — CID 5022544

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)c3ccc([N+](=O)[O-])cc3)cc2)nc(OC)n1
InChIInChI=1S/C31H31N9O10S2/c1-47-27-17-25(34-30(36-27)49-3)38-51(43,44)23-13-7-20(8-14-23)32-29(19-5-11-22(12-6-19)40(41)42)33-21-9-15-24(16-10-21)52(45,46)39-26-18-28(48-2)37-31(35-26)50-4/h5-18,29,32-33H,1-4H3,(H,34,36,38)(H,35,37,39)
InChIKeyQIRYVMQEPCWROJ-UHFFFAOYSA-N
MW753.78 g/mol
LogP4.03
Rot. Bonds16

About N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide (PubChem CID 5022544) has the molecular formula C31H31N9O10S2 and a molecular weight of 753.78 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide
PubChem CID5022544
Molecular FormulaC31H31N9O10S2
Molecular Weight753.78 g/mol
Exact Mass753.16
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)c3ccc([N+](=O)[O-])cc3)cc2)nc(OC)n1
InChIInChI=1S/C31H31N9O10S2/c1-47-27-17-25(34-30(36-27)49-3)38-51(43,44)23-13-7-20(8-14-23)32-29(19-5-11-22(12-6-19)40(41)42)33-21-9-15-24(16-10-21)52(45,46)39-26-18-28(48-2)37-31(35-26)50-4/h5-18,29,32-33H,1-4H3,(H,34,36,38)(H,35,37,39)
InChIKeyQIRYVMQEPCWROJ-UHFFFAOYSA-N
XLogP4.03
TPSA248.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.78
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
CID 58398247
4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 2836592
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22203968
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,4-dimethoxybenzenesulfonamide
CID 22203970
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784
1-(3,4-dichlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 2206595
N-(2,6-dimethoxypyrimidin-4-yl)-4-(2,5-dioxopyrrol-1-yl)benzenesulfonamide
CID 1116833

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide (CID 5022544) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(NC(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)c3ccc([N+](=O)[O-])cc3)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide?
The InChIKey is QIRYVMQEPCWROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O10S2/c1-47-27-17-25(34-30(36-27)49-3)38-51(43,44)23-13-7-20(8-14-23)32-29(19-5-11-22(12-6-19)40(41)42)33-21-9-15-24(16-10-21)52(45,46)39-26-18-28(48-2)37-31(35-26)50-4/h5-18,29,32-33H,1-4H3,(H,34,36,38)(H,35,37,39).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide has a molecular weight of 753.78 g/mol, XLogP of 4.03, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-(4-nitrophenyl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 5022544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).