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

C20H16F3NO5S2 — CID 122674267

IUPACN-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2c1O
InChIInChI=1S/C20H16F3NO5S2/c1-12(25)11-30-18-10-17(15-4-2-3-5-16(15)19(18)26)24-31(27,28)14-8-6-13(7-9-14)29-20(21,22)23/h2-10,24-26H,1,11H2
InChIKeyFAMHAAYOIGQISV-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.41
Rot. Bonds7

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

N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122674267) has the molecular formula C20H16F3NO5S2 and a molecular weight of 471.48 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122674267
Molecular FormulaC20H16F3NO5S2
Molecular Weight471.48 g/mol
Exact Mass471.04
IUPAC NameN-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESC=C(O)CSc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2c1O
InChIInChI=1S/C20H16F3NO5S2/c1-12(25)11-30-18-10-17(15-4-2-3-5-16(15)19(18)26)24-31(27,28)14-8-6-13(7-9-14)29-20(21,22)23/h2-10,24-26H,1,11H2
InChIKeyFAMHAAYOIGQISV-UHFFFAOYSA-N
XLogP5.41
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(trifluoromethoxy)benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122674263
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 58565471
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 58565507
3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 122674317
3-cyclohexyloxy-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 122674304
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493584
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 1297152
4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 71548701
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
N-(2-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 26952500

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 122674267) is N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is C=C(O)CSc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2c1O.
What is the InChIKey of N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FAMHAAYOIGQISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5S2/c1-12(25)11-30-18-10-17(15-4-2-3-5-16(15)19(18)26)24-31(27,28)14-8-6-13(7-9-14)29-20(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-(trifluoromethoxy)benzenesulfonamide?
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 471.48 g/mol, XLogP of 5.41, 7 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-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122674267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).