tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

C28H32Cl2N6O4S — CID 59276923

IUPACtert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(N)CNc1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C28H32Cl2N6O4S/c1-27(2,3)40-26(37)16-36(41(38,39)22-14-19(29)13-20(30)15-22)21-6-7-23-18(12-21)10-11-35(23)25-9-8-24(33-34-25)32-17-28(4,5)31/h6-15H,16-17,31H2,1-5H3,(H,32,33)
InChIKeyYZAOBLZFOUHJHW-UHFFFAOYSA-N
MW619.58 g/mol
LogP5.41
Rot. Bonds9

About tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 59276923) has the molecular formula C28H32Cl2N6O4S and a molecular weight of 619.58 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID59276923
Molecular FormulaC28H32Cl2N6O4S
Molecular Weight619.58 g/mol
Exact Mass618.16
IUPAC Nametert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(N)CNc1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C28H32Cl2N6O4S/c1-27(2,3)40-26(37)16-36(41(38,39)22-14-19(29)13-20(30)15-22)21-6-7-23-18(12-21)10-11-35(23)25-9-8-24(33-34-25)32-17-28(4,5)31/h6-15H,16-17,31H2,1-5H3,(H,32,33)
InChIKeyYZAOBLZFOUHJHW-UHFFFAOYSA-N
XLogP5.41
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2-methylprop-2-enylamino)pyridazin-3-yl]indol-5-yl]amino]acetate
CID 89248781
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
CID 70899108
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(3-hydroxyprop-1-ynyl)pyridazin-3-yl]indol-5-yl]amino]acetate
CID 59277164
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid
CID 59277305
2-[[1-[6-(2-aminoethylamino)pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277144
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate
CID 59276804
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(2,3-dihydroxypropoxy)pyridazin-3-yl]indol-5-yl]amino]acetate
CID 59277403
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
CID 59277006
tert-butyl 2-[[1-(5-acetylthiophen-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59277345
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate
CID 59276783
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate
CID 59277114
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate
CID 90791541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 59276923) is tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CC(C)(N)CNc1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.
What is the InChIKey of tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is YZAOBLZFOUHJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O4S/c1-27(2,3)40-26(37)16-36(41(38,39)22-14-19(29)13-20(30)15-22)21-6-7-23-18(12-21)10-11-35(23)25-9-8-24(33-34-25)32-17-28(4,5)31/h6-15H,16-17,31H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 619.58 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 59276923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).