N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide

C20H15NO4S2 — CID 1079383

IUPACN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1
InChIInChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H
InChIKeyNYXDSXZBPWSAFA-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.78
Rot. Bonds4

About N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide

N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide (PubChem CID 1079383) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide
PubChem CID1079383
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC NameN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1
InChIInChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H
InChIKeyNYXDSXZBPWSAFA-UHFFFAOYSA-N
XLogP4.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide (CID 1079383) is N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1.
What is the InChIKey of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide?
The InChIKey is NYXDSXZBPWSAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H.
What are the key properties of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide?
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide has a molecular weight of 397.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 1079383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).