2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C24H17F2NO5S2 — CID 90656474

IUPAC2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O
InChIInChI=1S/C24H17F2NO5S2/c25-15-7-10-17(20(26)11-15)14-5-8-16(9-6-14)34(31,32)27-21-12-22(33-13-23(28)29)24(30)19-4-2-1-3-18(19)21/h1-12,27,30H,13H2,(H,28,29)
InChIKeyKLSYTKGODWWAFP-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 90656474) has the molecular formula C24H17F2NO5S2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID90656474
Molecular FormulaC24H17F2NO5S2
Molecular Weight501.53 g/mol
Exact Mass501.05
IUPAC Name2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O
InChIInChI=1S/C24H17F2NO5S2/c25-15-7-10-17(20(26)11-15)14-5-8-16(9-6-14)34(31,32)27-21-12-22(33-13-23(28)29)24(30)19-4-2-1-3-18(19)21/h1-12,27,30H,13H2,(H,28,29)
InChIKeyKLSYTKGODWWAFP-UHFFFAOYSA-N
XLogP5.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.47
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

Umi-77
CID 992586
2-{[1-Hydroxy-4-(thiophene-2-sulfonamido)naphthalen-2-yl]sulfanyl}acetic acid
CID 1582605
2-[(4-Benzenesulfonamido-1-hydroxynaphthalen-2-yl)sulfanyl]acetic acid
CID 992585
[(4-{[(4-Ethylphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 992588
[(4-{[(4-Ethoxyphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid
CID 992589
2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid
CID 992590
({1-Hydroxy-4-[(2-naphthylsulfonyl)amino]-2-naphthyl}sulfanyl)acetic acid
CID 1184140
[(4-{[(4-Chlorophenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 1309516
4-((3-(Carboxymethylsulfanyl)-4-hydroxy-1-naphthyl)sulfamoyl)benzoic acid
CID 1652812
[(1-Hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-2-naphthyl)thio]acetic acid
CID 2058961
N-(4-hydroxy-3-(phenylthio)naphthalen-1-yl)thiophene-2-sulfonamide
CID 2133813
2-[1-Hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 2939678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 90656474) is 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O.
What is the InChIKey of 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is KLSYTKGODWWAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO5S2/c25-15-7-10-17(20(26)11-15)14-5-8-16(9-6-14)34(31,32)27-21-12-22(33-13-23(28)29)24(30)19-4-2-1-3-18(19)21/h1-12,27,30H,13H2,(H,28,29).
What are the key properties of 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 501.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 90656474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).