N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide

C17H11ClF3NO4S — CID 58565471

IUPACN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3NO4S/c18-14-9-15(12-3-1-2-4-13(12)16(14)23)22-27(24,25)11-7-5-10(6-8-11)26-17(19,20)21/h1-9,22-23H
InChIKeySQUACPSULRSLCW-UHFFFAOYSA-N
MW417.79 g/mol
LogP4.90
Rot. Bonds4

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

N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 58565471) 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-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID58565471
Molecular FormulaC17H11ClF3NO4S
Molecular Weight417.79 g/mol
Exact Mass417.00
IUPAC NameN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3NO4S/c18-14-9-15(12-3-1-2-4-13(12)16(14)23)22-27(24,25)11-7-5-10(6-8-11)26-17(19,20)21/h1-9,22-23H
InChIKeySQUACPSULRSLCW-UHFFFAOYSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 54.90
H-Bond Donors ≤ 52
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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Related Compounds

N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 58565728
4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 2398569
N-(2,4,5-trichlorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154276
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide
CID 144778852
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 58565507
N-(2-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 26952500
4-(trifluoromethoxy)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3813923
N-[4-(2,3-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 142178347
N-(5-fluoro-2-hydroxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 169422831
N-(3-chloro-4-hydroxynaphthalen-1-yl)-2,5-dimethoxybenzenesulfonamide
CID 58565637
N-(3-chloro-4-hydroxynaphthalen-1-yl)methanesulfonamide
CID 58565693

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 58565471) is N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SQUACPSULRSLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO4S/c18-14-9-15(12-3-1-2-4-13(12)16(14)23)22-27(24,25)11-7-5-10(6-8-11)26-17(19,20)21/h1-9,22-23H.
What are the key properties of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 417.79 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 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-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 58565471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).