4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide

C23H16FN5O3S2 — CID 4826347

IUPAC4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H16FN5O3S2/c24-15-10-12-17(13-11-15)34(31,32)26-20-14-21(22(30)19-9-5-4-8-18(19)20)33-23-25-27-28-29(23)16-6-2-1-3-7-16/h1-14,26,30H
InChIKeyLWCZLCLHDBQJEW-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.61
Rot. Bonds6

About 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide

4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide (PubChem CID 4826347) has the molecular formula C23H16FN5O3S2 and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide
PubChem CID4826347
Molecular FormulaC23H16FN5O3S2
Molecular Weight493.55 g/mol
Exact Mass493.07
IUPAC Name4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H16FN5O3S2/c24-15-10-12-17(13-11-15)34(31,32)26-20-14-21(22(30)19-9-5-4-8-18(19)20)33-23-25-27-28-29(23)16-6-2-1-3-7-16/h1-14,26,30H
InChIKeyLWCZLCLHDBQJEW-UHFFFAOYSA-N
XLogP4.61
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599
1-hydroxy-N-(2-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
CID 70947401
N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 2231022
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-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 2133807
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzenesulfonamide
CID 58565762
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493584
2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid
CID 71550378

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide (CID 4826347) is 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
The InChIKey is LWCZLCLHDBQJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3S2/c24-15-10-12-17(13-11-15)34(31,32)26-20-14-21(22(30)19-9-5-4-8-18(19)20)33-23-25-27-28-29(23)16-6-2-1-3-7-16/h1-14,26,30H.
What are the key properties of 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide has a molecular weight of 493.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 4826347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).