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

C21H25NO6S — CID 15616983

IUPAC2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCC2CC(C)(C)Oc3cc(OCC(=O)O)ccc32)cc1
InChIInChI=1S/C21H25NO6S/c1-14-4-7-17(8-5-14)29(25,26)22-12-15-11-21(2,3)28-19-10-16(6-9-18(15)19)27-13-20(23)24/h4-10,15,22H,11-13H2,1-3H3,(H,23,24)
InChIKeyGMCOCCILOMAQSM-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.08
Rot. Bonds7

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

2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid (PubChem CID 15616983) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid
PubChem CID15616983
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCC2CC(C)(C)Oc3cc(OCC(=O)O)ccc32)cc1
InChIInChI=1S/C21H25NO6S/c1-14-4-7-17(8-5-14)29(25,26)22-12-15-11-21(2,3)28-19-10-16(6-9-18(15)19)27-13-20(23)24/h4-10,15,22H,11-13H2,1-3H3,(H,23,24)
InChIKeyGMCOCCILOMAQSM-UHFFFAOYSA-N
XLogP3.08
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(benzenesulfonamidomethyl)-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 19840576
2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]-2,2-dimethyl-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 15616982
N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide
CID 57145725
2-[[5-(benzenesulfonamidomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 19837465
2-[4-(cyclobutylmethylsulfamoyl)phenoxy]acetic acid
CID 43275314
2-(3,4-dimethylphenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132653312
2-[4-[(2,4-dimethylphenyl)methylsulfamoyl]phenoxy]acetic acid
CID 138041758
methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate
CID 133202226
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894362
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896835
2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid
CID 70399851
3-(2-methylprop-2-enoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132654747

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid (CID 15616983) is 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid is Cc1ccc(S(=O)(=O)NCC2CC(C)(C)Oc3cc(OCC(=O)O)ccc32)cc1.
What is the InChIKey of 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The InChIKey is GMCOCCILOMAQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-14-4-7-17(8-5-14)29(25,26)22-12-15-11-21(2,3)28-19-10-16(6-9-18(15)19)27-13-20(23)24/h4-10,15,22H,11-13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid?
2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid has a molecular weight of 419.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-4-[[(4-methylphenyl)sulfonylamino]methyl]-3,4-dihydrochromen-7-yl]oxy]acetic acid is sourced from PubChem (CID 15616983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).