2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

C21H21NO5S2 — CID 6710564

IUPAC2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1C
InChIInChI=1S/C21H21NO5S2/c1-12-8-14(3)19(9-13(12)2)29(26,27)22-17-10-18(28-11-20(23)24)21(25)16-7-5-4-6-15(16)17/h4-10,22,25H,11H2,1-3H3,(H,23,24)
InChIKeyNONUKFOJUHFZAO-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.45
Rot. Bonds6

About 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 6710564) has the molecular formula C21H21NO5S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID6710564
Molecular FormulaC21H21NO5S2
Molecular Weight431.54 g/mol
Exact Mass431.09
IUPAC Name2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1C
InChIInChI=1S/C21H21NO5S2/c1-12-8-14(3)19(9-13(12)2)29(26,27)22-17-10-18(28-11-20(23)24)21(25)16-7-5-4-6-15(16)17/h4-10,22,25H,11H2,1-3H3,(H,23,24)
InChIKeyNONUKFOJUHFZAO-UHFFFAOYSA-N
XLogP4.45
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.45
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
ATG12-ATG3 inhibitor 1
CID 746288
N-(4-hydroxynaphthalen-1-yl)-2,5-dimethylbenzenesulfonamide
CID 746362
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 6710564) is 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is Cc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1C.
What is the InChIKey of 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is NONUKFOJUHFZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S2/c1-12-8-14(3)19(9-13(12)2)29(26,27)22-17-10-18(28-11-20(23)24)21(25)16-7-5-4-6-15(16)17/h4-10,22,25H,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 431.54 g/mol, XLogP of 4.45, 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-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 6710564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).