1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

C16H13F3N2O4S — CID 90624581

IUPAC1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)24-14-7-3-1-5-11(14)9-20-26(22,23)10-13-12-6-2-4-8-15(12)25-21-13/h1-8,20H,9-10H2
InChIKeyDHNKKUPQCJUWML-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.35
Rot. Bonds6

About 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (PubChem CID 90624581) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
PubChem CID90624581
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)24-14-7-3-1-5-11(14)9-20-26(22,23)10-13-12-6-2-4-8-15(12)25-21-13/h1-8,20H,9-10H2
InChIKeyDHNKKUPQCJUWML-UHFFFAOYSA-N
XLogP3.35
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-[(2-methoxyphenyl)methyl]methanesulfonamide
CID 72719861
1-(1,2-benzoxazol-3-yl)-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 90624629
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
3,5-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 24556296
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide
CID 97306575
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
1-(1,2-benzoxazol-3-yl)-N-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]methanesulfonamide
CID 167804134

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (CID 90624581) is 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is O=S(=O)(Cc1noc2ccccc12)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The InChIKey is DHNKKUPQCJUWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c17-16(18,19)24-14-7-3-1-5-11(14)9-20-26(22,23)10-13-12-6-2-4-8-15(12)25-21-13/h1-8,20H,9-10H2.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide has a molecular weight of 386.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 90624581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).