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

C22H16Cl2F2N4O4S — CID 162556037

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESCC(F)(F)c1cnnc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1
InChIInChI=1S/C22H16Cl2F2N4O4S/c1-22(25,26)14-7-20(28-27-11-14)29-5-4-13-6-17(2-3-19(13)29)30(12-21(31)32)35(33,34)18-9-15(23)8-16(24)10-18/h2-11H,12H2,1H3,(H,31,32)
InChIKeyFXWQCQFWKZDLTC-UHFFFAOYSA-N
MW541.36 g/mol
LogP5.12
Rot. Bonds7

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (PubChem CID 162556037) has the molecular formula C22H16Cl2F2N4O4S and a molecular weight of 541.36 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
PubChem CID162556037
Molecular FormulaC22H16Cl2F2N4O4S
Molecular Weight541.36 g/mol
Exact Mass540.02
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid
SMILESCC(F)(F)c1cnnc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1
InChIInChI=1S/C22H16Cl2F2N4O4S/c1-22(25,26)14-7-20(28-27-11-14)29-5-4-13-6-17(2-3-19(13)29)30(12-21(31)32)35(33,34)18-9-15(23)8-16(24)10-18/h2-11H,12H2,1H3,(H,31,32)
InChIKeyFXWQCQFWKZDLTC-UHFFFAOYSA-N
XLogP5.12
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.36
LogP ≤ 55.12
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-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid (CID 162556037) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is CC(F)(F)c1cnnc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
The InChIKey is FXWQCQFWKZDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N4O4S/c1-22(25,26)14-7-20(28-27-11-14)29-5-4-13-6-17(2-3-19(13)29)30(12-21(31)32)35(33,34)18-9-15(23)8-16(24)10-18/h2-11H,12H2,1H3,(H,31,32).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid has a molecular weight of 541.36 g/mol, XLogP of 5.12, 7 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-(1,1-difluoroethyl)pyridazin-3-yl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 162556037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).