2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid

C21H13Cl2F3N4O4S — CID 59277207

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H13Cl2F3N4O4S/c22-14-7-15(23)9-17(8-14)35(33,34)30(11-20(31)32)16-1-2-18-12(5-16)3-4-29(18)19-6-13(10-27-28-19)21(24,25)26/h1-10H,11H2,(H,31,32)
InChIKeyMBOYNYVXJGFJMG-UHFFFAOYSA-N
MW545.33 g/mol
LogP5.03
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (PubChem CID 59277207) has the molecular formula C21H13Cl2F3N4O4S and a molecular weight of 545.33 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
PubChem CID59277207
Molecular FormulaC21H13Cl2F3N4O4S
Molecular Weight545.33 g/mol
Exact Mass544.00
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H13Cl2F3N4O4S/c22-14-7-15(23)9-17(8-14)35(33,34)30(11-20(31)32)16-1-2-18-12(5-16)3-4-29(18)19-6-13(10-27-28-19)21(24,25)26/h1-10H,11H2,(H,31,32)
InChIKeyMBOYNYVXJGFJMG-UHFFFAOYSA-N
XLogP5.03
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (CID 59277207) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)cnn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The InChIKey is MBOYNYVXJGFJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O4S/c22-14-7-15(23)9-17(8-14)35(33,34)30(11-20(31)32)16-1-2-18-12(5-16)3-4-29(18)19-6-13(10-27-28-19)21(24,25)26/h1-10H,11H2,(H,31,32).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid has a molecular weight of 545.33 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59277207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).