tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate

C23H28N4O7S — CID 157040166

IUPACtert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate
SMILESCOc1cc2c(Cc3cccc(NS(=O)(=O)NC(=O)OC(C)(C)C)c3)nn(C)c(=O)c2cc1OC
InChIInChI=1S/C23H28N4O7S/c1-23(2,3)34-22(29)26-35(30,31)25-15-9-7-8-14(10-15)11-18-16-12-19(32-5)20(33-6)13-17(16)21(28)27(4)24-18/h7-10,12-13,25H,11H2,1-6H3,(H,26,29)
InChIKeyNTMBBJDPUOVNHO-UHFFFAOYSA-N
MW504.57 g/mol
LogP2.72
Rot. Bonds7

About tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate

tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate (PubChem CID 157040166) has the molecular formula C23H28N4O7S and a molecular weight of 504.57 g/mol. Its IUPAC name is tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate
PubChem CID157040166
Molecular FormulaC23H28N4O7S
Molecular Weight504.57 g/mol
Exact Mass504.17
IUPAC Nametert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate
SMILESCOc1cc2c(Cc3cccc(NS(=O)(=O)NC(=O)OC(C)(C)C)c3)nn(C)c(=O)c2cc1OC
InChIInChI=1S/C23H28N4O7S/c1-23(2,3)34-22(29)26-35(30,31)25-15-9-7-8-14(10-15)11-18-16-12-19(32-5)20(33-6)13-17(16)21(28)27(4)24-18/h7-10,12-13,25H,11H2,1-6H3,(H,26,29)
InChIKeyNTMBBJDPUOVNHO-UHFFFAOYSA-N
XLogP2.72
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040041
tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
CID 167430137
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate
CID 71534013
methyl N-[(3-sulfamoylphenyl)sulfamoyl]carbamate
CID 113343903
tert-butyl N-[3-[(8-methoxy-5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)methyl]phenyl]carbamate
CID 162683615
tert-butyl N-[[3-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methylsulfamoyl]carbamate
CID 164563691
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
2-[3-[(2,3,6,7-tetramethoxyacridin-9-yl)amino]phenyl]ethyl N-methylcarbamate
CID 19749390
tert-butyl N-[3-[(2-hydroxy-4-methoxyphenyl)methyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate (CID 157040166) is tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate is COc1cc2c(Cc3cccc(NS(=O)(=O)NC(=O)OC(C)(C)C)c3)nn(C)c(=O)c2cc1OC.
What is the InChIKey of tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate?
The InChIKey is NTMBBJDPUOVNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S/c1-23(2,3)34-22(29)26-35(30,31)25-15-9-7-8-14(10-15)11-18-16-12-19(32-5)20(33-6)13-17(16)21(28)27(4)24-18/h7-10,12-13,25H,11H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate?
tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate has a molecular weight of 504.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 157040166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).