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

C17H11ClF3NO3S — CID 58565728

IUPACN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3NO3S/c18-14-9-15(12-3-1-2-4-13(12)16(14)23)22-26(24,25)11-7-5-10(6-8-11)17(19,20)21/h1-9,22-23H
InChIKeyNDQKGVWKKYEWHJ-UHFFFAOYSA-N
MW401.79 g/mol
LogP5.02
Rot. Bonds3

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

N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58565728) has the molecular formula C17H11ClF3NO3S and a molecular weight of 401.79 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58565728
Molecular FormulaC17H11ClF3NO3S
Molecular Weight401.79 g/mol
Exact Mass401.01
IUPAC NameN-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3NO3S/c18-14-9-15(12-3-1-2-4-13(12)16(14)23)22-26(24,25)11-7-5-10(6-8-11)17(19,20)21/h1-9,22-23H
InChIKeyNDQKGVWKKYEWHJ-UHFFFAOYSA-N
XLogP5.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.79
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 2398569
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 58565471
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide
CID 144778852
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122674263
N-(3-chloro-4-hydroxynaphthalen-1-yl)methanesulfonamide
CID 58565693
N-(3-chloro-4-hydroxynaphthalen-1-yl)-5-fluoro-2-hydroxybenzenesulfonamide
CID 123345522
N-(2,6-dichlorophenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 112769183
2-chloro-4-(dimethylsulfamoylamino)-1-hydroxynaphthalene
CID 58565692
1-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-2,3-dihydroindole-5-sulfonamide
CID 58565725
N-(2-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 22185560
N-(2-tert-butylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3526040
N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 155381156

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide (CID 58565728) is N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NDQKGVWKKYEWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO3S/c18-14-9-15(12-3-1-2-4-13(12)16(14)23)22-26(24,25)11-7-5-10(6-8-11)17(19,20)21/h1-9,22-23H.
What are the key properties of N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide?
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 401.79 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58565728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).