4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C25H19N3O5S — CID 91937433

IUPAC4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2nc3ccccc3o2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C25H19N3O5S/c1-16-20-7-3-2-6-18(20)14-26-24(16)28(15-23-27-21-8-4-5-9-22(21)33-23)34(31,32)19-12-10-17(11-13-19)25(29)30/h2-14H,15H2,1H3,(H,29,30)
InChIKeyCVTCYHLNHKMRFE-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.78
Rot. Bonds6

About 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 91937433) has the molecular formula C25H19N3O5S and a molecular weight of 473.51 g/mol. Its IUPAC name is 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID91937433
Molecular FormulaC25H19N3O5S
Molecular Weight473.51 g/mol
Exact Mass473.10
IUPAC Name4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2nc3ccccc3o2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C25H19N3O5S/c1-16-20-7-3-2-6-18(20)14-26-24(16)28(15-23-27-21-8-4-5-9-22(21)33-23)34(31,32)19-12-10-17(11-13-19)25(29)30/h2-14H,15H2,1H3,(H,29,30)
InChIKeyCVTCYHLNHKMRFE-UHFFFAOYSA-N
XLogP4.78
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 91937433) is 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2nc3ccccc3o2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12.
What is the InChIKey of 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is CVTCYHLNHKMRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S/c1-16-20-7-3-2-6-18(20)14-26-24(16)28(15-23-27-21-8-4-5-9-22(21)33-23)34(31,32)19-12-10-17(11-13-19)25(29)30/h2-14H,15H2,1H3,(H,29,30).
What are the key properties of 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 473.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 91937433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).