N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide

C21H24F3N3O3S — CID 20933692

IUPACN-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H24F3N3O3S/c1-16-2-8-19(9-3-16)31(29,30)27-14-12-26(13-15-27)11-10-25-20(28)17-4-6-18(7-5-17)21(22,23)24/h2-9H,10-15H2,1H3,(H,25,28)
InChIKeyCRUZSFFAGQKHMZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 20933692) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID20933692
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC NameN-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H24F3N3O3S/c1-16-2-8-19(9-3-16)31(29,30)27-14-12-26(13-15-27)11-10-25-20(28)17-4-6-18(7-5-17)21(22,23)24/h2-9H,10-15H2,1H3,(H,25,28)
InChIKeyCRUZSFFAGQKHMZ-UHFFFAOYSA-N
XLogP2.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide (CID 20933692) is N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide is Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CRUZSFFAGQKHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-16-2-8-19(9-3-16)31(29,30)27-14-12-26(13-15-27)11-10-25-20(28)17-4-6-18(7-5-17)21(22,23)24/h2-9H,10-15H2,1H3,(H,25,28).
What are the key properties of N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 455.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20933692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).