2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid

C20H22ClNO6S — CID 15616982

IUPAC2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCC1(C)CC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(OCC(=O)O)cc2O1
InChIInChI=1S/C20H22ClNO6S/c1-20(2)10-13(11-22-29(25,26)16-6-3-14(21)4-7-16)17-8-5-15(9-18(17)28-20)27-12-19(23)24/h3-9,13,22H,10-12H2,1-2H3,(H,23,24)
InChIKeyUZXUIODLDASHCF-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.43
Rot. Bonds7

About 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid

2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid (PubChem CID 15616982) has the molecular formula C20H22ClNO6S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
PubChem CID15616982
Molecular FormulaC20H22ClNO6S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCC1(C)CC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(OCC(=O)O)cc2O1
InChIInChI=1S/C20H22ClNO6S/c1-20(2)10-13(11-22-29(25,26)16-6-3-14(21)4-7-16)17-8-5-15(9-18(17)28-20)27-12-19(23)24/h3-9,13,22H,10-12H2,1-2H3,(H,23,24)
InChIKeyUZXUIODLDASHCF-UHFFFAOYSA-N
XLogP3.43
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid (CID 15616982) is 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid is CC1(C)CC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(OCC(=O)O)cc2O1.
What is the InChIKey of 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The InChIKey is UZXUIODLDASHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6S/c1-20(2)10-13(11-22-29(25,26)16-6-3-14(21)4-7-16)17-8-5-15(9-18(17)28-20)27-12-19(23)24/h3-9,13,22H,10-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid has a molecular weight of 439.92 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid is sourced from PubChem (CID 15616982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).