3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C24H27F3N4O5S — CID 24687331

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)CC1
InChIInChI=1S/C24H27F3N4O5S/c1-17(32)29-7-9-31(10-8-29)37(34,35)20-4-2-3-18(15-20)23(33)28-21-16-19(24(25,26)27)5-6-22(21)30-11-13-36-14-12-30/h2-6,15-16H,7-14H2,1H3,(H,28,33)
InChIKeyLXXYMIBXTBDHKS-UHFFFAOYSA-N
MW540.56 g/mol
LogP2.65
Rot. Bonds5

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 24687331) has the molecular formula C24H27F3N4O5S and a molecular weight of 540.56 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID24687331
Molecular FormulaC24H27F3N4O5S
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)CC1
InChIInChI=1S/C24H27F3N4O5S/c1-17(32)29-7-9-31(10-8-29)37(34,35)20-4-2-3-18(15-20)23(33)28-21-16-19(24(25,26)27)5-6-22(21)30-11-13-36-14-12-30/h2-6,15-16H,7-14H2,1H3,(H,28,33)
InChIKeyLXXYMIBXTBDHKS-UHFFFAOYSA-N
XLogP2.65
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 24687331) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LXXYMIBXTBDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5S/c1-17(32)29-7-9-31(10-8-29)37(34,35)20-4-2-3-18(15-20)23(33)28-21-16-19(24(25,26)27)5-6-22(21)30-11-13-36-14-12-30/h2-6,15-16H,7-14H2,1H3,(H,28,33).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 540.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24687331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).