2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid

C23H19N5O6S — CID 170148574

IUPAC2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid
SMILESC#CC(=O)NCc1cnn(Cc2cc(C)c3c(NS(=O)(=O)c4ccccc4C(=O)O)noc3c2)c1
InChIInChI=1S/C23H19N5O6S/c1-3-20(29)24-10-16-11-25-28(13-16)12-15-8-14(2)21-18(9-15)34-26-22(21)27-35(32,33)19-7-5-4-6-17(19)23(30)31/h1,4-9,11,13H,10,12H2,2H3,(H,24,29)(H,26,27)(H,30,31)
InChIKeyJXDRBMLPKCIMSJ-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.13
Rot. Bonds8

About 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid

2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid (PubChem CID 170148574) has the molecular formula C23H19N5O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid
PubChem CID170148574
Molecular FormulaC23H19N5O6S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC Name2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid
SMILESC#CC(=O)NCc1cnn(Cc2cc(C)c3c(NS(=O)(=O)c4ccccc4C(=O)O)noc3c2)c1
InChIInChI=1S/C23H19N5O6S/c1-3-20(29)24-10-16-11-25-28(13-16)12-15-8-14(2)21-18(9-15)34-26-22(21)27-35(32,33)19-7-5-4-6-17(19)23(30)31/h1,4-9,11,13H,10,12H2,2H3,(H,24,29)(H,26,27)(H,30,31)
InChIKeyJXDRBMLPKCIMSJ-UHFFFAOYSA-N
XLogP2.13
TPSA156.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid (CID 170148574) is 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid is C#CC(=O)NCc1cnn(Cc2cc(C)c3c(NS(=O)(=O)c4ccccc4C(=O)O)noc3c2)c1.
What is the InChIKey of 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid?
The InChIKey is JXDRBMLPKCIMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6S/c1-3-20(29)24-10-16-11-25-28(13-16)12-15-8-14(2)21-18(9-15)34-26-22(21)27-35(32,33)19-7-5-4-6-17(19)23(30)31/h1,4-9,11,13H,10,12H2,2H3,(H,24,29)(H,26,27)(H,30,31).
What are the key properties of 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid?
2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid has a molecular weight of 493.50 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170148574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).