tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate

C28H32ClN3O5S — CID 86698481

IUPACtert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate
SMILESCc1cc(C(=O)N(C)c2nnc(Cl)cc2-c2ccccc2C)cc(S(=O)(=O)CCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H32ClN3O5S/c1-18-14-20(16-21(15-18)38(35,36)13-9-12-25(33)37-28(3,4)5)27(34)32(6)26-23(17-24(29)30-31-26)22-11-8-7-10-19(22)2/h7-8,10-11,14-17H,9,12-13H2,1-6H3
InChIKeyDEOSKXCKEBOSHK-UHFFFAOYSA-N
MW558.10 g/mol
LogP5.59
Rot. Bonds8

About tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate

tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate (PubChem CID 86698481) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate
PubChem CID86698481
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Nametert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate
SMILESCc1cc(C(=O)N(C)c2nnc(Cl)cc2-c2ccccc2C)cc(S(=O)(=O)CCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H32ClN3O5S/c1-18-14-20(16-21(15-18)38(35,36)13-9-12-25(33)37-28(3,4)5)27(34)32(6)26-23(17-24(29)30-31-26)22-11-8-7-10-19(22)2/h7-8,10-11,14-17H,9,12-13H2,1-6H3
InChIKeyDEOSKXCKEBOSHK-UHFFFAOYSA-N
XLogP5.59
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate?
The IUPAC name of tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate (CID 86698481) is tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate.
What is the SMILES notation for tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate?
The canonical SMILES for tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate is Cc1cc(C(=O)N(C)c2nnc(Cl)cc2-c2ccccc2C)cc(S(=O)(=O)CCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate?
The InChIKey is DEOSKXCKEBOSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-18-14-20(16-21(15-18)38(35,36)13-9-12-25(33)37-28(3,4)5)27(34)32(6)26-23(17-24(29)30-31-26)22-11-8-7-10-19(22)2/h7-8,10-11,14-17H,9,12-13H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate?
tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate has a molecular weight of 558.10 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate is sourced from PubChem (CID 86698481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).