4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid

C23H22N2O5S — CID 166949445

IUPAC4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid
SMILESCC(C)(OCc1ccc(S(=O)(=O)O)cc1)c1cc2oc(-c3ccccc3)nc2cc1N
InChIInChI=1S/C23H22N2O5S/c1-23(2,29-14-15-8-10-17(11-9-15)31(26,27)28)18-12-21-20(13-19(18)24)25-22(30-21)16-6-4-3-5-7-16/h3-13H,14,24H2,1-2H3,(H,26,27,28)
InChIKeyDHVCPKHHYVOZTK-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid

4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid (PubChem CID 166949445) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid
PubChem CID166949445
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid
SMILESCC(C)(OCc1ccc(S(=O)(=O)O)cc1)c1cc2oc(-c3ccccc3)nc2cc1N
InChIInChI=1S/C23H22N2O5S/c1-23(2,29-14-15-8-10-17(11-9-15)31(26,27)28)18-12-21-20(13-19(18)24)25-22(30-21)16-6-4-3-5-7-16/h3-13H,14,24H2,1-2H3,(H,26,27,28)
InChIKeyDHVCPKHHYVOZTK-UHFFFAOYSA-N
XLogP4.78
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-ol;methane
CID 163607211
5-methyl-2-phenyl-1,3-benzoxazol-6-amine
CID 155036238
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
5-(2,2-dimethylpropyl)-2-phenyl-1,3-benzoxazole
CID 129228304
N-[(2-phenyl-1,3-benzoxazol-6-yl)methyl]ethanamine
CID 82357516
(2R)-2-amino-2-methyl-4-(2-phenyl-1,3-benzoxazol-5-yl)butan-1-ol
CID 58709704
4-(6-phenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)phenol
CID 143547585
4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
CID 91678619
[4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81422815
(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate
CID 110504445
6-methyl-2-phenyl-5-propan-2-yl-1,3-benzoxazole
CID 140904312
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid (CID 166949445) is 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid is CC(C)(OCc1ccc(S(=O)(=O)O)cc1)c1cc2oc(-c3ccccc3)nc2cc1N.
What is the InChIKey of 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid?
The InChIKey is DHVCPKHHYVOZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-23(2,29-14-15-8-10-17(11-9-15)31(26,27)28)18-12-21-20(13-19(18)24)25-22(30-21)16-6-4-3-5-7-16/h3-13H,14,24H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid?
4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid has a molecular weight of 438.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid is sourced from PubChem (CID 166949445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).