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

C25H21Cl2F3N4O4S — CID 59277006

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 59277006) has the molecular formula C25H21Cl2F3N4O4S and a molecular weight of 601.43 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
• PubChem CID: 59277006
• Molecular Formula: C25H21Cl2F3N4O4S
• Molecular Weight: 601.43 g/mol
• Exact Mass: 600.06
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)38-23(35)14-34(39(36,37)20-11-17(26)10-18(27)12-20)19-4-5-21-15(8-19)6-7-33(21)22-9-16(13-31-32-22)25(28,29)30/h4-13H,14H2,1-3H3
• InChIKey: XEJDZPKKRWJOGN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.43
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 59277006) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate.

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

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is XEJDZPKKRWJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)38-23(35)14-34(39(36,37)20-11-17(26)10-18(27)12-20)19-4-5-21-15(8-19)6-7-33(21)22-9-16(13-31-32-22)25(28,29)30/h4-13H,14H2,1-3H3.

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 601.43 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 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-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59277006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).