2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C18H13ClFNO5S2 — CID 89493584

IUPAC2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c2ccccc2c1O
InChIInChI=1S/C18H13ClFNO5S2/c19-13-7-10(5-6-14(13)20)28(25,26)21-15-8-16(27-9-17(22)23)18(24)12-4-2-1-3-11(12)15/h1-8,21,24H,9H2,(H,22,23)
InChIKeyFAWRHJHLXSIOTD-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.32
Rot. Bonds6

About 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 89493584) has the molecular formula C18H13ClFNO5S2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID89493584
Molecular FormulaC18H13ClFNO5S2
Molecular Weight441.89 g/mol
Exact Mass440.99
IUPAC Name2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c2ccccc2c1O
InChIInChI=1S/C18H13ClFNO5S2/c19-13-7-10(5-6-14(13)20)28(25,26)21-15-8-16(27-9-17(22)23)18(24)12-4-2-1-3-11(12)15/h1-8,21,24H,9H2,(H,22,23)
InChIKeyFAWRHJHLXSIOTD-UHFFFAOYSA-N
XLogP4.32
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 90348657
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 143924227
2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid
CID 90348656
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122674263
2-[4-[(3-cyclohexyl-4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493612
3-chloro-4-fluoro-N-naphthalen-1-ylbenzenesulfonamide
CID 3464007
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267
2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid
CID 71550378
2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 2956660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 89493584) is 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c2ccccc2c1O.
What is the InChIKey of 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is FAWRHJHLXSIOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO5S2/c19-13-7-10(5-6-14(13)20)28(25,26)21-15-8-16(27-9-17(22)23)18(24)12-4-2-1-3-11(12)15/h1-8,21,24H,9H2,(H,22,23).
What are the key properties of 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 441.89 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 89493584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).