N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide

C18H17NO4S — CID 56941565

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCc1ccc(O)c(O)c1)c1ccc2ccccc2c1
InChIInChI=1S/C18H17NO4S/c20-17-8-5-13(11-18(17)21)9-10-19-24(22,23)16-7-6-14-3-1-2-4-15(14)12-16/h1-8,11-12,19-21H,9-10H2
InChIKeyAVNPDSFHVAPZTI-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.77
Rot. Bonds5

About N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide

N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide (PubChem CID 56941565) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide
PubChem CID56941565
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCc1ccc(O)c(O)c1)c1ccc2ccccc2c1
InChIInChI=1S/C18H17NO4S/c20-17-8-5-13(11-18(17)21)9-10-19-24(22,23)16-7-6-14-3-1-2-4-15(14)12-16/h1-8,11-12,19-21H,9-10H2
InChIKeyAVNPDSFHVAPZTI-UHFFFAOYSA-N
XLogP2.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide (CID 56941565) is N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide is O=S(=O)(NCCc1ccc(O)c(O)c1)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide?
The InChIKey is AVNPDSFHVAPZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-17-8-5-13(11-18(17)21)9-10-19-24(22,23)16-7-6-14-3-1-2-4-15(14)12-16/h1-8,11-12,19-21H,9-10H2.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide has a molecular weight of 343.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 56941565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).