N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide

C20H16F3NO4S2 — CID 122674263

IUPACN-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2c1O
InChIInChI=1S/C20H16F3NO4S2/c1-12(25)11-29-18-10-17(15-4-2-3-5-16(15)19(18)26)24-30(27,28)14-8-6-13(7-9-14)20(21,22)23/h2-10,24-26H,1,11H2
InChIKeyCEDABRBNFHCWQJ-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.53
Rot. Bonds6

About N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 122674263) has the molecular formula C20H16F3NO4S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID122674263
Molecular FormulaC20H16F3NO4S2
Molecular Weight455.48 g/mol
Exact Mass455.05
IUPAC NameN-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2c1O
InChIInChI=1S/C20H16F3NO4S2/c1-12(25)11-29-18-10-17(15-4-2-3-5-16(15)19(18)26)24-30(27,28)14-8-6-13(7-9-14)20(21,22)23/h2-10,24-26H,1,11H2
InChIKeyCEDABRBNFHCWQJ-UHFFFAOYSA-N
XLogP5.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 122674263) is N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide is C=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2c1O.
What is the InChIKey of N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CEDABRBNFHCWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S2/c1-12(25)11-29-18-10-17(15-4-2-3-5-16(15)19(18)26)24-30(27,28)14-8-6-13(7-9-14)20(21,22)23/h2-10,24-26H,1,11H2.
What are the key properties of N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 455.48 g/mol, XLogP of 5.53, 6 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-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122674263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).