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

C25H24Cl2N4O6S2 — CID 59276898

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(S(C)(=O)=O)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H24Cl2N4O6S2/c1-25(2,3)37-24(32)15-31(39(35,36)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)38(4,33)34/h5-14H,15H2,1-4H3
InChIKeyXAZXFIBRWIPDSP-UHFFFAOYSA-N
MW611.53 g/mol
LogP4.67
Rot. Bonds7

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate (PubChem CID 59276898) has the molecular formula C25H24Cl2N4O6S2 and a molecular weight of 611.53 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate
PubChem CID59276898
Molecular FormulaC25H24Cl2N4O6S2
Molecular Weight611.53 g/mol
Exact Mass610.05
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(S(C)(=O)=O)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H24Cl2N4O6S2/c1-25(2,3)37-24(32)15-31(39(35,36)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)38(4,33)34/h5-14H,15H2,1-4H3
InChIKeyXAZXFIBRWIPDSP-UHFFFAOYSA-N
XLogP4.67
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate (CID 59276898) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(S(C)(=O)=O)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate?
The InChIKey is XAZXFIBRWIPDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O6S2/c1-25(2,3)37-24(32)15-31(39(35,36)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)38(4,33)34/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate has a molecular weight of 611.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylsulfonylpyridazin-3-yl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59276898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).