2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

C19H17NO5S2 — CID 1184112

IUPAC2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C19H17NO5S2/c1-12-6-8-13(9-7-12)27(24,25)20-16-10-17(26-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10,20,23H,11H2,1H3,(H,21,22)
InChIKeyDPTYIVMAPDAPIM-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.83
Rot. Bonds6

About 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 1184112) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID1184112
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Name2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C19H17NO5S2/c1-12-6-8-13(9-7-12)27(24,25)20-16-10-17(26-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10,20,23H,11H2,1H3,(H,21,22)
InChIKeyDPTYIVMAPDAPIM-UHFFFAOYSA-N
XLogP3.83
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.83
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
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 1297152
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 90348657
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122674263
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 2231022
2-[4-[(3-cyclohexyl-4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493612
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267
2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid
CID 90348656
2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid
CID 71550378

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 1184112) is 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is DPTYIVMAPDAPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c1-12-6-8-13(9-7-12)27(24,25)20-16-10-17(26-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10,20,23H,11H2,1H3,(H,21,22).
What are the key properties of 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 403.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).