N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide

C21H21F4N5O5S2 — CID 126507835

IUPACN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H21F4N5O5S2/c1-36(31,32)28-9-11-29(12-10-28)37(33,34)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)19-26-27-20(35-19)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyLDFMJPBFTHEUSR-UHFFFAOYSA-N
MW563.56 g/mol
LogP2.72
Rot. Bonds7

About N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507835) has the molecular formula C21H21F4N5O5S2 and a molecular weight of 563.56 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
PubChem CID126507835
Molecular FormulaC21H21F4N5O5S2
Molecular Weight563.56 g/mol
Exact Mass563.09
IUPAC NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H21F4N5O5S2/c1-36(31,32)28-9-11-29(12-10-28)37(33,34)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)19-26-27-20(35-19)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyLDFMJPBFTHEUSR-UHFFFAOYSA-N
XLogP2.72
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]piperidino]sulfonylphenyl]acetamide
CID 16009119
US10464911, Example 22
CID 126506972
US10464911, Example 45
CID 126507020
US10464911, Example 16
CID 126507523
US10464911, Example 34
CID 126507527
US10464911, Example 44
CID 126507648
US10464911, Example 40
CID 126507670
US10464911, Example 8
CID 126507720
US10464911, Example 20
CID 126507811
US10464911, Example 47
CID 126507884
US10464911, Example 9
CID 126507953
US10464911, Example 43
CID 126507958

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide (CID 126507835) is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide is CS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
The InChIKey is LDFMJPBFTHEUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O5S2/c1-36(31,32)28-9-11-29(12-10-28)37(33,34)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)19-26-27-20(35-19)21(23,24)25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 563.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).