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

C20H23NO6S — CID 19840576

IUPAC2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCC1(C)CC(CNS(=O)(=O)c2ccccc2)c2ccc(OCC(=O)O)cc2O1
InChIInChI=1S/C20H23NO6S/c1-20(2)11-14(12-21-28(24,25)16-6-4-3-5-7-16)17-9-8-15(10-18(17)27-20)26-13-19(22)23/h3-10,14,21H,11-13H2,1-2H3,(H,22,23)
InChIKeyLSMIQAZUOMRNLN-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.77
Rot. Bonds7

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

2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid (PubChem CID 19840576) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
PubChem CID19840576
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCC1(C)CC(CNS(=O)(=O)c2ccccc2)c2ccc(OCC(=O)O)cc2O1
InChIInChI=1S/C20H23NO6S/c1-20(2)11-14(12-21-28(24,25)16-6-4-3-5-7-16)17-9-8-15(10-18(17)27-20)26-13-19(22)23/h3-10,14,21H,11-13H2,1-2H3,(H,22,23)
InChIKeyLSMIQAZUOMRNLN-UHFFFAOYSA-N
XLogP2.77
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid (CID 19840576) is 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid is CC1(C)CC(CNS(=O)(=O)c2ccccc2)c2ccc(OCC(=O)O)cc2O1.
What is the InChIKey of 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The InChIKey is LSMIQAZUOMRNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-20(2)11-14(12-21-28(24,25)16-6-4-3-5-7-16)17-9-8-15(10-18(17)27-20)26-13-19(22)23/h3-10,14,21H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid?
2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid has a molecular weight of 405.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid is sourced from PubChem (CID 19840576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).