N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide

C26H21FN2O3S — CID 144779062

IUPACN-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide
SMILESNc1c(-c2c(O)ccc3c2C=CCC3)cc(NS(=O)(=O)c2cccc(F)c2)c2ccccc12
InChIInChI=1S/C26H21FN2O3S/c27-17-7-5-8-18(14-17)33(31,32)29-23-15-22(26(28)21-11-4-3-10-20(21)23)25-19-9-2-1-6-16(19)12-13-24(25)30/h2-5,7-15,29-30H,1,6,28H2
InChIKeyYZAAVSJNBFUCLF-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.69
Rot. Bonds4

About N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide

N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 144779062) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide
PubChem CID144779062
Molecular FormulaC26H21FN2O3S
Molecular Weight460.53 g/mol
Exact Mass460.13
IUPAC NameN-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide
SMILESNc1c(-c2c(O)ccc3c2C=CCC3)cc(NS(=O)(=O)c2cccc(F)c2)c2ccccc12
InChIInChI=1S/C26H21FN2O3S/c27-17-7-5-8-18(14-17)33(31,32)29-23-15-22(26(28)21-11-4-3-10-20(21)23)25-19-9-2-1-6-16(19)12-13-24(25)30/h2-5,7-15,29-30H,1,6,28H2
InChIKeyYZAAVSJNBFUCLF-UHFFFAOYSA-N
XLogP5.69
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Tti-101
CID 1324494
Benzenesulfonamide, N-(5-hydroxy-1-naphthalenyl)-4-methyl-
CID 104703
N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide
CID 1073704
4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzene-1-sulfonamide
CID 1073705
ATG12-ATG3 inhibitor 1
CID 746288
N-(4-hydroxynaphthalen-1-yl)-2,5-dimethylbenzenesulfonamide
CID 746362
4-tert-butyl-N-(4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 1106000
N-(3-(2-Hydroxy-6-(3-hydroxyphenyl)naphthalene-1-yl)phenyl)methanesulfonamide
CID 25069768
2-cyano-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide
CID 25073248
N-[4-[[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]sulfamoyl]phenyl]acetamide
CID 25073557
N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide
CID 25073558
4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide
CID 25074165

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide (CID 144779062) is N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide is Nc1c(-c2c(O)ccc3c2C=CCC3)cc(NS(=O)(=O)c2cccc(F)c2)c2ccccc12.
What is the InChIKey of N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is YZAAVSJNBFUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c27-17-7-5-8-18(14-17)33(31,32)29-23-15-22(26(28)21-11-4-3-10-20(21)23)25-19-9-2-1-6-16(19)12-13-24(25)30/h2-5,7-15,29-30H,1,6,28H2.
What are the key properties of N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide?
N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 460.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(2-hydroxy-5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 144779062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).