(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid

C18H20N2O7S — CID 141075702

IUPAC(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid
SMILESCOCOc1cc(O)ccc1CCN(c1cc(C#N)ccc1OC)S(=O)(=O)O
InChIInChI=1S/C18H20N2O7S/c1-25-12-27-18-10-15(21)5-4-14(18)7-8-20(28(22,23)24)16-9-13(11-19)3-6-17(16)26-2/h3-6,9-10,21H,7-8,12H2,1-2H3,(H,22,23,24)
InChIKeyJLKUTFFCPKPLLR-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.11
Rot. Bonds9

About (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid

(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid (PubChem CID 141075702) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid.

Molecular Properties

Compound Name(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid
PubChem CID141075702
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid
SMILESCOCOc1cc(O)ccc1CCN(c1cc(C#N)ccc1OC)S(=O)(=O)O
InChIInChI=1S/C18H20N2O7S/c1-25-12-27-18-10-15(21)5-4-14(18)7-8-20(28(22,23)24)16-9-13(11-19)3-6-17(16)26-2/h3-6,9-10,21H,7-8,12H2,1-2H3,(H,22,23,24)
InChIKeyJLKUTFFCPKPLLR-UHFFFAOYSA-N
XLogP2.11
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[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
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
[4-cyano-2-(methoxymethoxy)phenyl]boronic acid
CID 170993970
4-[3-(dimethylamino)propyl]-3-methoxyphenol
CID 170865239
3-methoxy-4-(nitrosomethyl)benzonitrile
CID 91455462
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile
CID 73449993
3-methoxy-4-(propan-2-ylsulfonylmethyl)phenol
CID 117219444
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
CID 104875623

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid?
The IUPAC name of (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid (CID 141075702) is (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid.
What is the SMILES notation for (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid?
The canonical SMILES for (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid is COCOc1cc(O)ccc1CCN(c1cc(C#N)ccc1OC)S(=O)(=O)O.
What is the InChIKey of (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid?
The InChIKey is JLKUTFFCPKPLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-25-12-27-18-10-15(21)5-4-14(18)7-8-20(28(22,23)24)16-9-13(11-19)3-6-17(16)26-2/h3-6,9-10,21H,7-8,12H2,1-2H3,(H,22,23,24).
What are the key properties of (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid?
(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid has a molecular weight of 408.43 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid is sourced from PubChem (CID 141075702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).