tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate

C25H24Cl2N4O5S2 — CID 59276793

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate
SMILESCS(=O)c1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C25H24Cl2N4O5S2/c1-25(2,3)36-24(32)15-31(38(34,35)20-13-17(26)12-18(27)14-20)19-5-6-21-16(11-19)9-10-30(21)22-7-8-23(29-28-22)37(4)33/h5-14H,15H2,1-4H3
InChIKeyYUHNGCOXXUBWOU-UHFFFAOYSA-N
MW595.53 g/mol
LogP5.00
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate (PubChem CID 59276793) has the molecular formula C25H24Cl2N4O5S2 and a molecular weight of 595.53 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate
PubChem CID59276793
Molecular FormulaC25H24Cl2N4O5S2
Molecular Weight595.53 g/mol
Exact Mass594.06
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate
SMILESCS(=O)c1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C25H24Cl2N4O5S2/c1-25(2,3)36-24(32)15-31(38(34,35)20-13-17(26)12-18(27)14-20)19-5-6-21-16(11-19)9-10-30(21)22-7-8-23(29-28-22)37(4)33/h5-14H,15H2,1-4H3
InChIKeyYUHNGCOXXUBWOU-UHFFFAOYSA-N
XLogP5.00
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate (CID 59276793) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate is CS(=O)c1ccc(-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-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate?
The InChIKey is YUHNGCOXXUBWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O5S2/c1-25(2,3)36-24(32)15-31(38(34,35)20-13-17(26)12-18(27)14-20)19-5-6-21-16(11-19)9-10-30(21)22-7-8-23(29-28-22)37(4)33/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate has a molecular weight of 595.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfinylpyridazin-3-yl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59276793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).