2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid

C19H21NO7S — CID 70399827

IUPAC2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)C2CCOc3c(OCC(=O)O)cccc32)cc1
InChIInChI=1S/C19H21NO7S/c1-25-12-5-7-13(8-6-12)28(23,24)19(20)15-9-10-26-18-14(15)3-2-4-16(18)27-11-17(21)22/h2-8,15,19H,9-11,20H2,1H3,(H,21,22)
InChIKeyFANWSTZGHVQXPJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP1.78
Rot. Bonds7

About 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid

2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid (PubChem CID 70399827) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid
PubChem CID70399827
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)C2CCOc3c(OCC(=O)O)cccc32)cc1
InChIInChI=1S/C19H21NO7S/c1-25-12-5-7-13(8-6-12)28(23,24)19(20)15-9-10-26-18-14(15)3-2-4-16(18)27-11-17(21)22/h2-8,15,19H,9-11,20H2,1H3,(H,21,22)
InChIKeyFANWSTZGHVQXPJ-UHFFFAOYSA-N
XLogP1.78
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid (CID 70399827) is 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid is COc1ccc(S(=O)(=O)C(N)C2CCOc3c(OCC(=O)O)cccc32)cc1.
What is the InChIKey of 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
The InChIKey is FANWSTZGHVQXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-25-12-5-7-13(8-6-12)28(23,24)19(20)15-9-10-26-18-14(15)3-2-4-16(18)27-11-17(21)22/h2-8,15,19H,9-11,20H2,1H3,(H,21,22).
What are the key properties of 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid?
2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid has a molecular weight of 407.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid is sourced from PubChem (CID 70399827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).