methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate

C27H25NO6S — CID 129144123

IUPACmethyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(-c3c(C)c(NS(=O)(=O)c4ccc(C)cc4)cc(C)c3O)c(O)ccc2c1
InChIInChI=1S/C27H25NO6S/c1-15-5-9-20(10-6-15)35(32,33)28-22-13-16(2)26(30)24(17(22)3)25-21-11-7-19(27(31)34-4)14-18(21)8-12-23(25)29/h5-14,28-30H,1-4H3
InChIKeyZFSLZOLHMAWKTB-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.43
Rot. Bonds5

About methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate

methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate (PubChem CID 129144123) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate
PubChem CID129144123
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Namemethyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(-c3c(C)c(NS(=O)(=O)c4ccc(C)cc4)cc(C)c3O)c(O)ccc2c1
InChIInChI=1S/C27H25NO6S/c1-15-5-9-20(10-6-15)35(32,33)28-22-13-16(2)26(30)24(17(22)3)25-21-11-7-19(27(31)34-4)14-18(21)8-12-23(25)29/h5-14,28-30H,1-4H3
InChIKeyZFSLZOLHMAWKTB-UHFFFAOYSA-N
XLogP5.43
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 5-(6-amino-3-methoxy-2,4-dimethylphenyl)-6-hydroxynaphthalene-2-carboxylate
CID 129144685
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
CID 25469548
methyl 4-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 36525556
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372622
4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
CID 58565479
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide;methane
CID 159867718
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
[3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-hydroxy-2,5-dimethylanilino] thiohypoiodite
CID 129144697
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate (CID 129144123) is methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate is COC(=O)c1ccc2c(-c3c(C)c(NS(=O)(=O)c4ccc(C)cc4)cc(C)c3O)c(O)ccc2c1.
What is the InChIKey of methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
The InChIKey is ZFSLZOLHMAWKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-15-5-9-20(10-6-15)35(32,33)28-22-13-16(2)26(30)24(17(22)3)25-21-11-7-19(27(31)34-4)14-18(21)8-12-23(25)29/h5-14,28-30H,1-4H3.
What are the key properties of methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-5-[2-hydroxy-3,6-dimethyl-5-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 129144123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).