3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid

C19H17ClF3N3O5S2 — CID 175499059

IUPAC3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid
SMILESO=C(NCCCN(C(F)(F)F)S(=O)(=O)O)c1cccc2oc(SCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C19H17ClF3N3O5S2/c20-13-7-5-12(6-8-13)11-32-18-25-16-14(3-1-4-15(16)31-18)17(27)24-9-2-10-26(19(21,22)23)33(28,29)30/h1,3-8H,2,9-11H2,(H,24,27)(H,28,29,30)
InChIKeyITCLWQWIXHXGPY-UHFFFAOYSA-N
MW523.94 g/mol
LogP4.52
Rot. Bonds9

About 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid

3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid (PubChem CID 175499059) has the molecular formula C19H17ClF3N3O5S2 and a molecular weight of 523.94 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid
PubChem CID175499059
Molecular FormulaC19H17ClF3N3O5S2
Molecular Weight523.94 g/mol
Exact Mass523.03
IUPAC Name3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid
SMILESO=C(NCCCN(C(F)(F)F)S(=O)(=O)O)c1cccc2oc(SCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C19H17ClF3N3O5S2/c20-13-7-5-12(6-8-13)11-32-18-25-16-14(3-1-4-15(16)31-18)17(27)24-9-2-10-26(19(21,22)23)33(28,29)30/h1,3-8H,2,9-11H2,(H,24,27)(H,28,29,30)
InChIKeyITCLWQWIXHXGPY-UHFFFAOYSA-N
XLogP4.52
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.94
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid (CID 175499059) is 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid is O=C(NCCCN(C(F)(F)F)S(=O)(=O)O)c1cccc2oc(SCc3ccc(Cl)cc3)nc12.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid?
The InChIKey is ITCLWQWIXHXGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5S2/c20-13-7-5-12(6-8-13)11-32-18-25-16-14(3-1-4-15(16)31-18)17(27)24-9-2-10-26(19(21,22)23)33(28,29)30/h1,3-8H,2,9-11H2,(H,24,27)(H,28,29,30).
What are the key properties of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid?
3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid has a molecular weight of 523.94 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid is sourced from PubChem (CID 175499059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).