4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C28H28N2O4S — CID 66547611

IUPAC4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C28H28N2O4S/c1-19-25-8-6-5-7-22(25)17-29-26(19)30(18-20-9-13-23(14-10-20)28(2,3)4)35(33,34)24-15-11-21(12-16-24)27(31)32/h5-17H,18H2,1-4H3,(H,31,32)
InChIKeyXOBJCXKPQUTTAF-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.93
Rot. Bonds6

About 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 66547611) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID66547611
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C28H28N2O4S/c1-19-25-8-6-5-7-22(25)17-29-26(19)30(18-20-9-13-23(14-10-20)28(2,3)4)35(33,34)24-15-11-21(12-16-24)27(31)32/h5-17H,18H2,1-4H3,(H,31,32)
InChIKeyXOBJCXKPQUTTAF-UHFFFAOYSA-N
XLogP5.93
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 66547611) is 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is XOBJCXKPQUTTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-19-25-8-6-5-7-22(25)17-29-26(19)30(18-20-9-13-23(14-10-20)28(2,3)4)35(33,34)24-15-11-21(12-16-24)27(31)32/h5-17H,18H2,1-4H3,(H,31,32).
What are the key properties of 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66547611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).