2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide

C19H17ClF3N3O5S2 — CID 170563630

IUPAC2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCCNS(=O)(=O)C(F)(F)F)c1ccc2oc(S(=O)Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C19H17ClF3N3O5S2/c20-14-5-2-12(3-6-14)11-32(28)18-26-15-10-13(4-7-16(15)31-18)17(27)24-8-1-9-25-33(29,30)19(21,22)23/h2-7,10,25H,1,8-9,11H2,(H,24,27)
InChIKeyCJRIODMZKXKJCI-UHFFFAOYSA-N
MW523.94 g/mol
LogP3.35
Rot. Bonds9

About 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide

2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 170563630) has the molecular formula C19H17ClF3N3O5S2 and a molecular weight of 523.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide
PubChem CID170563630
Molecular FormulaC19H17ClF3N3O5S2
Molecular Weight523.94 g/mol
Exact Mass523.03
IUPAC Name2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCCNS(=O)(=O)C(F)(F)F)c1ccc2oc(S(=O)Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C19H17ClF3N3O5S2/c20-14-5-2-12(3-6-14)11-32(28)18-26-15-10-13(4-7-16(15)31-18)17(27)24-8-1-9-25-33(29,30)19(21,22)23/h2-7,10,25H,1,8-9,11H2,(H,24,27)
InChIKeyCJRIODMZKXKJCI-UHFFFAOYSA-N
XLogP3.35
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.94
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 163212024
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-4-yl-1,3-benzoxazole-5-carboxamide
CID 134799158
5-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 165390655
2-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-5-carboxamide
CID 100786873
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
2-chloro-N-(2-methoxyethyl)-1,3-benzoxazole-5-carboxamide
CID 100786779
2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 56701357
4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
CID 37040476
2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 25458503
2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100787102
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide (CID 170563630) is 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide is O=C(NCCCNS(=O)(=O)C(F)(F)F)c1ccc2oc(S(=O)Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is CJRIODMZKXKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5S2/c20-14-5-2-12(3-6-14)11-32(28)18-26-15-10-13(4-7-16(15)31-18)17(27)24-8-1-9-25-33(29,30)19(21,22)23/h2-7,10,25H,1,8-9,11H2,(H,24,27).
What are the key properties of 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide?
2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 523.94 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfinyl]-N-[3-(trifluoromethylsulfonylamino)propyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 170563630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).