3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid

C22H25NO6S — CID 166958775

IUPAC3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid
SMILESC#CCOC(c1ccc(C)c(CNS(=O)(=O)c2ccccc2O)c1)C(C)(C)C(=O)O
InChIInChI=1S/C22H25NO6S/c1-5-12-29-20(22(3,4)21(25)26)16-11-10-15(2)17(13-16)14-23-30(27,28)19-9-7-6-8-18(19)24/h1,6-11,13,20,23-24H,12,14H2,2-4H3,(H,25,26)
InChIKeyCNZNOQDBHBVTLL-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.98
Rot. Bonds9

About 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid

3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid (PubChem CID 166958775) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid
PubChem CID166958775
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid
SMILESC#CCOC(c1ccc(C)c(CNS(=O)(=O)c2ccccc2O)c1)C(C)(C)C(=O)O
InChIInChI=1S/C22H25NO6S/c1-5-12-29-20(22(3,4)21(25)26)16-11-10-15(2)17(13-16)14-23-30(27,28)19-9-7-6-8-18(19)24/h1,6-11,13,20,23-24H,12,14H2,2-4H3,(H,25,26)
InChIKeyCNZNOQDBHBVTLL-UHFFFAOYSA-N
XLogP2.98
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid
CID 166958844
ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate
CID 166721998
(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid
CID 166958833
N-hex-5-ynyl-2-hydroxybenzenesulfonamide
CID 114159058
ethyl 3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]-3-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzotriazol-5-yl]propanoate
CID 166721990
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
N-benzyl-2-(prop-2-ynylamino)benzenesulfonamide
CID 135018070
2-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81241088
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-propan-2-ylphenyl)sulfonylamino]methyl]phenyl]propanoic acid
CID 122653361
3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 142376624
N-[(2,4-difluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 81241598

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid?
The IUPAC name of 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid (CID 166958775) is 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid.
What is the SMILES notation for 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid?
The canonical SMILES for 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid is C#CCOC(c1ccc(C)c(CNS(=O)(=O)c2ccccc2O)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid?
The InChIKey is CNZNOQDBHBVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-5-12-29-20(22(3,4)21(25)26)16-11-10-15(2)17(13-16)14-23-30(27,28)19-9-7-6-8-18(19)24/h1,6-11,13,20,23-24H,12,14H2,2-4H3,(H,25,26).
What are the key properties of 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid?
3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid has a molecular weight of 431.51 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid is sourced from PubChem (CID 166958775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).