N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide

C16H15NO4S3 — CID 46908187

IUPACN-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(SCCO)c(O)c2ccccc12)c1cccs1
InChIInChI=1S/C16H15NO4S3/c18-7-9-22-14-10-13(11-4-1-2-5-12(11)16(14)19)17-24(20,21)15-6-3-8-23-15/h1-6,8,10,17-19H,7,9H2
InChIKeyJQUKLJAUYSNRGE-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.49
Rot. Bonds6

About N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide

N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide (PubChem CID 46908187) has the molecular formula C16H15NO4S3 and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide
PubChem CID46908187
Molecular FormulaC16H15NO4S3
Molecular Weight381.50 g/mol
Exact Mass381.02
IUPAC NameN-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(SCCO)c(O)c2ccccc12)c1cccs1
InChIInChI=1S/C16H15NO4S3/c18-7-9-22-14-10-13(11-4-1-2-5-12(11)16(14)19)17-24(20,21)15-6-3-8-23-15/h1-6,8,10,17-19H,7,9H2
InChIKeyJQUKLJAUYSNRGE-UHFFFAOYSA-N
XLogP3.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide (CID 46908187) is N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1cc(SCCO)c(O)c2ccccc12)c1cccs1.
What is the InChIKey of N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
The InChIKey is JQUKLJAUYSNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S3/c18-7-9-22-14-10-13(11-4-1-2-5-12(11)16(14)19)17-24(20,21)15-6-3-8-23-15/h1-6,8,10,17-19H,7,9H2.
What are the key properties of N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide has a molecular weight of 381.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 46908187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).