2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C22H23NO5S2 — CID 992590

IUPAC2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C22H23NO5S2/c1-22(2,3)14-8-10-15(11-9-14)30(27,28)23-18-12-19(29-13-20(24)25)21(26)17-7-5-4-6-16(17)18/h4-12,23,26H,13H2,1-3H3,(H,24,25)
InChIKeyOPOQSWDNJPCXKP-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.82
Rot. Bonds6

About 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 992590) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID992590
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C22H23NO5S2/c1-22(2,3)14-8-10-15(11-9-14)30(27,28)23-18-12-19(29-13-20(24)25)21(26)17-7-5-4-6-16(17)18/h4-12,23,26H,13H2,1-3H3,(H,24,25)
InChIKeyOPOQSWDNJPCXKP-UHFFFAOYSA-N
XLogP4.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.82
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
4-tert-butyl-N-(4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 1106000
({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-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 992590) is 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is OPOQSWDNJPCXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-22(2,3)14-8-10-15(11-9-14)30(27,28)23-18-12-19(29-13-20(24)25)21(26)17-7-5-4-6-16(17)18/h4-12,23,26H,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 445.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 992590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).