N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide

C18H23NO5S — CID 11588666

IUPACN-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(c1cc(CCc2ccc(O)c(O)c2)ccc1O)S(C)(=O)=O
InChIInChI=1S/C18H23NO5S/c1-12(2)19(25(3,23)24)15-10-13(6-8-16(15)20)4-5-14-7-9-17(21)18(22)11-14/h6-12,20-22H,4-5H2,1-3H3
InChIKeyFZFRCROKHKBRQO-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.76
Rot. Bonds6

About N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide

N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 11588666) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide
PubChem CID11588666
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC NameN-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(c1cc(CCc2ccc(O)c(O)c2)ccc1O)S(C)(=O)=O
InChIInChI=1S/C18H23NO5S/c1-12(2)19(25(3,23)24)15-10-13(6-8-16(15)20)4-5-14-7-9-17(21)18(22)11-14/h6-12,20-22H,4-5H2,1-3H3
InChIKeyFZFRCROKHKBRQO-UHFFFAOYSA-N
XLogP2.76
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide (CID 11588666) is N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide is CC(C)N(c1cc(CCc2ccc(O)c(O)c2)ccc1O)S(C)(=O)=O.
What is the InChIKey of N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is FZFRCROKHKBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(2)19(25(3,23)24)15-10-13(6-8-16(15)20)4-5-14-7-9-17(21)18(22)11-14/h6-12,20-22H,4-5H2,1-3H3.
What are the key properties of N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide?
N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 365.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 11588666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).