tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate

C21H24N4O6S — CID 157040016

IUPACtert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate
SMILESCOc1ccc2c(-c3ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C21H24N4O6S/c1-21(2,3)31-20(27)25-32(28,29)22-12-13-5-7-14(8-6-13)18-16-10-9-15(30-4)11-17(16)19(26)24-23-18/h5-11,22H,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeySUTSAYKCOCMVKF-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.46
Rot. Bonds6

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

tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate (PubChem CID 157040016) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate
PubChem CID157040016
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Nametert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate
SMILESCOc1ccc2c(-c3ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C21H24N4O6S/c1-21(2,3)31-20(27)25-32(28,29)22-12-13-5-7-14(8-6-13)18-16-10-9-15(30-4)11-17(16)19(26)24-23-18/h5-11,22H,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeySUTSAYKCOCMVKF-UHFFFAOYSA-N
XLogP2.46
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-methoxy-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]-2H-phthalazine;hydrochloride
CID 157040020
7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
CID 166523636
tert-butyl N-[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]carbamate;methane;methanol;methyl 5-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]benzoate
CID 159586984
7-methoxy-4-[4-(methylamino)phenyl]-2H-phthalazin-1-one
CID 175357159
tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 157040088
tert-butyl N-[[3-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methylsulfamoyl]carbamate
CID 164563691
tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
CID 167430137
7-methoxy-2-methyl-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]phthalazine
CID 157040151
tert-butyl N-[2-[1-(7-methoxyquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate
CID 163274875
6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
CID 166523640
1-(2-hydroxy-2-methylpropyl)-N-[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 90299261
tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-N-sulfamoylcarbamate
CID 175357170

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate (CID 157040016) is tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate is COc1ccc2c(-c3ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2c1.
What is the InChIKey of tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate?
The InChIKey is SUTSAYKCOCMVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-21(2,3)31-20(27)25-32(28,29)22-12-13-5-7-14(8-6-13)18-16-10-9-15(30-4)11-17(16)19(26)24-23-18/h5-11,22H,12H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate?
tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate has a molecular weight of 460.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate is sourced from PubChem (CID 157040016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).