3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide

C21H18F3NO5S — CID 55611522

IUPAC3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide
SMILESCC(NC(=O)c1occc1CS(=O)(=O)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO5S/c1-14(15-7-9-17(10-8-15)30-21(22,23)24)25-20(26)19-16(11-12-29-19)13-31(27,28)18-5-3-2-4-6-18/h2-12,14H,13H2,1H3,(H,25,26)
InChIKeyRTYCLEHBGRXANT-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.64
Rot. Bonds7

About 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide

3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide (PubChem CID 55611522) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide
PubChem CID55611522
Molecular FormulaC21H18F3NO5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Name3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide
SMILESCC(NC(=O)c1occc1CS(=O)(=O)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO5S/c1-14(15-7-9-17(10-8-15)30-21(22,23)24)25-20(26)19-16(11-12-29-19)13-31(27,28)18-5-3-2-4-6-18/h2-12,14H,13H2,1H3,(H,25,26)
InChIKeyRTYCLEHBGRXANT-UHFFFAOYSA-N
XLogP4.64
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-acetamidophenyl)ethyl]-3-(benzenesulfonylmethyl)furan-2-carboxamide
CID 46580364
3-(benzenesulfonylmethyl)-N-[1-(2,5-dimethylphenyl)ethyl]furan-2-carboxamide
CID 43054440
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
3-(ethylsulfamoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46449405
3-(benzenesulfonylmethyl)-N-(4-fluorophenyl)furan-2-carboxamide
CID 34978340
3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
CID 36711218
3-(benzenesulfonylmethyl)-N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 37018546
3-(benzenesulfonylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 33114149
3-(phenoxymethyl)-N-[1-[4-(propanoylamino)phenyl]ethyl]furan-2-carboxamide
CID 46432860
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466660
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467064

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide (CID 55611522) is 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide is CC(NC(=O)c1occc1CS(=O)(=O)c1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide?
The InChIKey is RTYCLEHBGRXANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c1-14(15-7-9-17(10-8-15)30-21(22,23)24)25-20(26)19-16(11-12-29-19)13-31(27,28)18-5-3-2-4-6-18/h2-12,14H,13H2,1H3,(H,25,26).
What are the key properties of 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide?
3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide has a molecular weight of 453.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 55611522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).