tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate

C18H21NO5S — CID 169372622

IUPACtert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2O)cc1
InChIInChI=1S/C18H21NO5S/c1-12-5-8-14(9-6-12)25(22,23)19-15-10-7-13(11-16(15)20)17(21)24-18(2,3)4/h5-11,19-20H,1-4H3
InChIKeyXMQHMEJRDDWMOL-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate

tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 169372622) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID169372622
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Nametert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2O)cc1
InChIInChI=1S/C18H21NO5S/c1-12-5-8-14(9-6-12)25(22,23)19-15-10-7-13(11-16(15)20)17(21)24-18(2,3)4/h5-11,19-20H,1-4H3
InChIKeyXMQHMEJRDDWMOL-UHFFFAOYSA-N
XLogP3.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 82165414
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
tert-butyl N-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]-N-methylcarbamate
CID 169373025
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
N-(2-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 43384594
N,3-dimethyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 41465640
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate (CID 169372622) is tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2O)cc1.
What is the InChIKey of tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is XMQHMEJRDDWMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-5-8-14(9-6-12)25(22,23)19-15-10-7-13(11-16(15)20)17(21)24-18(2,3)4/h5-11,19-20H,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate?
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 363.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 169372622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).