tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate

C30H37N5O6S — CID 24948652

IUPACtert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
SMILESCOc1cc(-c2ccc3nc(C)c(-c4ccc(S(=O)(=O)N(C)C)cc4)n3n2)ccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H37N5O6S/c1-20-28(21-9-12-23(13-10-21)42(37,38)34(5)6)35-27(32-20)16-14-24(33-35)22-11-15-25(26(19-22)39-7)40-18-8-17-31-29(36)41-30(2,3)4/h9-16,19H,8,17-18H2,1-7H3,(H,31,36)
InChIKeyXNQJBCHSWWVYLW-UHFFFAOYSA-N
MW595.72 g/mol
LogP4.92
Rot. Bonds10

About tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate

tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate (PubChem CID 24948652) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
PubChem CID24948652
Molecular FormulaC30H37N5O6S
Molecular Weight595.72 g/mol
Exact Mass595.25
IUPAC Nametert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
SMILESCOc1cc(-c2ccc3nc(C)c(-c4ccc(S(=O)(=O)N(C)C)cc4)n3n2)ccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H37N5O6S/c1-20-28(21-9-12-23(13-10-21)42(37,38)34(5)6)35-27(32-20)16-14-24(33-35)22-11-15-25(26(19-22)39-7)40-18-8-17-31-29(36)41-30(2,3)4/h9-16,19H,8,17-18H2,1-7H3,(H,31,36)
InChIKeyXNQJBCHSWWVYLW-UHFFFAOYSA-N
XLogP4.92
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate (CID 24948652) is tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate is COc1cc(-c2ccc3nc(C)c(-c4ccc(S(=O)(=O)N(C)C)cc4)n3n2)ccc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The InChIKey is XNQJBCHSWWVYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-20-28(21-9-12-23(13-10-21)42(37,38)34(5)6)35-27(32-20)16-14-24(33-35)22-11-15-25(26(19-22)39-7)40-18-8-17-31-29(36)41-30(2,3)4/h9-16,19H,8,17-18H2,1-7H3,(H,31,36).
What are the key properties of tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate has a molecular weight of 595.72 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-[4-(dimethylsulfamoyl)phenyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate is sourced from PubChem (CID 24948652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).