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

C24H22Cl2N4O5S — CID 59276804

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate (PubChem CID 59276804) has the molecular formula C24H22Cl2N4O5S and a molecular weight of 549.44 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate
• PubChem CID: 59276804
• Molecular Formula: C24H22Cl2N4O5S
• Molecular Weight: 549.44 g/mol
• Exact Mass: 548.07
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(=O)[nH]n2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C24H22Cl2N4O5S/c1-24(2,3)35-23(32)14-30(36(33,34)19-12-16(25)11-17(26)13-19)18-4-5-20-15(10-18)8-9-29(20)21-6-7-22(31)28-27-21/h4-13H,14H2,1-3H3,(H,28,31)
• InChIKey: XGMFFNMYFOAAPD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 114.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate (CID 59276804) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ccc(=O)[nH]n2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate?

The InChIKey is XGMFFNMYFOAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O5S/c1-24(2,3)35-23(32)14-30(36(33,34)19-12-16(25)11-17(26)13-19)18-4-5-20-15(10-18)8-9-29(20)21-6-7-22(31)28-27-21/h4-13H,14H2,1-3H3,(H,28,31).

What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate?

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate has a molecular weight of 549.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59276804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).