2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid

C22H26N2O6S — CID 91159131

IUPAC2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
SMILESCOc1ccc(C#N)cc1S(=O)(=O)NCCc1ccc(C(C)C)cc1OC(C)C(=O)O
InChIInChI=1S/C22H26N2O6S/c1-14(2)18-7-6-17(20(12-18)30-15(3)22(25)26)9-10-24-31(27,28)21-11-16(13-23)5-8-19(21)29-4/h5-8,11-12,14-15,24H,9-10H2,1-4H3,(H,25,26)
InChIKeySUXLSUDQJTVYMT-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.06
Rot. Bonds10

About 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid

2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid (PubChem CID 91159131) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
PubChem CID91159131
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
SMILESCOc1ccc(C#N)cc1S(=O)(=O)NCCc1ccc(C(C)C)cc1OC(C)C(=O)O
InChIInChI=1S/C22H26N2O6S/c1-14(2)18-7-6-17(20(12-18)30-15(3)22(25)26)9-10-24-31(27,28)21-11-16(13-23)5-8-19(21)29-4/h5-8,11-12,14-15,24H,9-10H2,1-4H3,(H,25,26)
InChIKeySUXLSUDQJTVYMT-UHFFFAOYSA-N
XLogP3.06
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid with MolForge

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Related Compounds

2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
CID 90987747
5-cyano-2-methoxy-N-[2-(2-phenylmethoxy-4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 18457002
[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
CID 18456955
5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide
CID 18456964
ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate
CID 86595216
N-(4-cyanophenyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 110757601
methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 22219521
N-[2-(2-methoxy-4-propan-2-ylphenyl)ethyl]propane-1-sulfonamide
CID 110789542
1-[2-(dimethylsulfamoylamino)ethyl]-2-methoxy-4-propan-2-ylbenzene
CID 110789543
2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile
CID 115131233
(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
CID 104875623
ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate
CID 135610119

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
The IUPAC name of 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid (CID 91159131) is 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
The canonical SMILES for 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid is COc1ccc(C#N)cc1S(=O)(=O)NCCc1ccc(C(C)C)cc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
The InChIKey is SUXLSUDQJTVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-14(2)18-7-6-17(20(12-18)30-15(3)22(25)26)9-10-24-31(27,28)21-11-16(13-23)5-8-19(21)29-4/h5-8,11-12,14-15,24H,9-10H2,1-4H3,(H,25,26).
What are the key properties of 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid has a molecular weight of 446.53 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid is sourced from PubChem (CID 91159131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).