2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid

C20H21NO6S — CID 139604880

IUPAC2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCOC2CNS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C20H21NO6S/c22-20(23)14-27-17-6-7-18-16(12-17)8-10-26-19(18)13-21-28(24,25)11-9-15-4-2-1-3-5-15/h1-7,9,11-12,19,21H,8,10,13-14H2,(H,22,23)
InChIKeyDWKSTTRXJDRNSM-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.35
Rot. Bonds8

About 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid

2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid (PubChem CID 139604880) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
PubChem CID139604880
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCOC2CNS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C20H21NO6S/c22-20(23)14-27-17-6-7-18-16(12-17)8-10-26-19(18)13-21-28(24,25)11-9-15-4-2-1-3-5-15/h1-7,9,11-12,19,21H,8,10,13-14H2,(H,22,23)
InChIKeyDWKSTTRXJDRNSM-UHFFFAOYSA-N
XLogP2.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
CID 139604867
2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19694559
2-[[5-(benzenesulfonamidomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 19837465
(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
CID 90635494
[2-[2-(2-phenylethenylsulfonylamino)ethylsulfanyl]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] hydrogen carbonate
CID 67835525
N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 95722846
2-(3-ethylphenoxy)ethyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 55321942
2-[5-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]naphthalen-1-yl]oxyacetic acid
CID 19694546
2-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylphenoxy]acetic acid
CID 119994967
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 99981768
2-(2-phenylethenylsulfonylamino)acetate
CID 4137274
2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 19840576

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid (CID 139604880) is 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)CCOC2CNS(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
The InChIKey is DWKSTTRXJDRNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c22-20(23)14-27-17-6-7-18-16(12-17)8-10-26-19(18)13-21-28(24,25)11-9-15-4-2-1-3-5-15/h1-7,9,11-12,19,21H,8,10,13-14H2,(H,22,23).
What are the key properties of 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid has a molecular weight of 403.46 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 139604880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).