tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate

C23H28N4O7S — CID 167430137

IUPACtert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
SMILESCOc1cc2c(Cc3ccc(N(C)S(=O)(=O)NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H28N4O7S/c1-23(2,3)34-22(29)26-35(30,31)27(4)15-9-7-14(8-10-15)11-18-16-12-19(32-5)20(33-6)13-17(16)21(28)25-24-18/h7-10,12-13H,11H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyQZBDXIUYWLBFBZ-UHFFFAOYSA-N
MW504.57 g/mol
LogP2.74
Rot. Bonds7

About tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate

tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate (PubChem CID 167430137) has the molecular formula C23H28N4O7S and a molecular weight of 504.57 g/mol. Its IUPAC name is tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
PubChem CID167430137
Molecular FormulaC23H28N4O7S
Molecular Weight504.57 g/mol
Exact Mass504.17
IUPAC Nametert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
SMILESCOc1cc2c(Cc3ccc(N(C)S(=O)(=O)NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H28N4O7S/c1-23(2,3)34-22(29)26-35(30,31)27(4)15-9-7-14(8-10-15)11-18-16-12-19(32-5)20(33-6)13-17(16)21(28)25-24-18/h7-10,12-13H,11H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyQZBDXIUYWLBFBZ-UHFFFAOYSA-N
XLogP2.74
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]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-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040156
4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxo-2H-phthalazine
CID 157040103
tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate
CID 157040016
tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
CID 163859841
tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate
CID 157040166
6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride
CID 157040147
4-benzyl-5-methoxy-2H-phthalazin-1-one
CID 58763958
2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
CID 90774089
tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 87515439
methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate
CID 59856548
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68613397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate (CID 167430137) is tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate is COc1cc2c(Cc3ccc(N(C)S(=O)(=O)NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2cc1OC.
What is the InChIKey of tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate?
The InChIKey is QZBDXIUYWLBFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S/c1-23(2,3)34-22(29)26-35(30,31)27(4)15-9-7-14(8-10-15)11-18-16-12-19(32-5)20(33-6)13-17(16)21(28)25-24-18/h7-10,12-13H,11H2,1-6H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate?
tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate has a molecular weight of 504.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate is sourced from PubChem (CID 167430137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).