2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C19H19Cl2NO5S — CID 19837459

IUPAC2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNC(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO5S/c20-15-8-7-11(9-16(15)21)28(25,26)19(22)14-5-1-4-13-12(14)3-2-6-17(13)27-10-18(23)24/h2-3,6-9,14,19H,1,4-5,10,22H2,(H,23,24)
InChIKeyUSTJLXIGTNRKLH-UHFFFAOYSA-N
MW444.34 g/mol
LogP3.64
Rot. Bonds6

About 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 19837459) has the molecular formula C19H19Cl2NO5S and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID19837459
Molecular FormulaC19H19Cl2NO5S
Molecular Weight444.34 g/mol
Exact Mass443.04
IUPAC Name2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNC(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO5S/c20-15-8-7-11(9-16(15)21)28(25,26)19(22)14-5-1-4-13-12(14)3-2-6-17(13)27-10-18(23)24/h2-3,6-9,14,19H,1,4-5,10,22H2,(H,23,24)
InChIKeyUSTJLXIGTNRKLH-UHFFFAOYSA-N
XLogP3.64
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 19837459) is 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is NC(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is USTJLXIGTNRKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO5S/c20-15-8-7-11(9-16(15)21)28(25,26)19(22)14-5-1-4-13-12(14)3-2-6-17(13)27-10-18(23)24/h2-3,6-9,14,19H,1,4-5,10,22H2,(H,23,24).
What are the key properties of 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 444.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 19837459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).