N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide

C17H11ClF3NO4S — CID 144778852

IUPACN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NO4S/c18-13-8-14(10-3-1-2-4-11(10)16(13)24)22-27(25,26)9-5-6-15(23)12(7-9)17(19,20)21/h1-8,22-24H
InChIKeyUZRXFNFVERCLNI-UHFFFAOYSA-N
MW417.79 g/mol
LogP4.72
Rot. Bonds3

About N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide

N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 144778852) has the molecular formula C17H11ClF3NO4S and a molecular weight of 417.79 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide
PubChem CID144778852
Molecular FormulaC17H11ClF3NO4S
Molecular Weight417.79 g/mol
Exact Mass417.00
IUPAC NameN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NO4S/c18-13-8-14(10-3-1-2-4-11(10)16(13)24)22-27(25,26)9-5-6-15(23)12(7-9)17(19,20)21/h1-8,22-24H
InChIKeyUZRXFNFVERCLNI-UHFFFAOYSA-N
XLogP4.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide (CID 144778852) is N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UZRXFNFVERCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO4S/c18-13-8-14(10-3-1-2-4-11(10)16(13)24)22-27(25,26)9-5-6-15(23)12(7-9)17(19,20)21/h1-8,22-24H.
What are the key properties of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide?
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 417.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 144778852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).