2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C19H18BrClF3N3O3S — CID 3558939

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H18BrClF3N3O3S/c20-13-1-4-15(5-2-13)31(29,30)27-9-7-26(8-10-27)12-18(28)25-14-3-6-17(21)16(11-14)19(22,23)24/h1-6,11H,7-10,12H2,(H,25,28)
InChIKeyGMWIQFNMVXSVTF-UHFFFAOYSA-N
MW540.79 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3558939) has the molecular formula C19H18BrClF3N3O3S and a molecular weight of 540.79 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID3558939
Molecular FormulaC19H18BrClF3N3O3S
Molecular Weight540.79 g/mol
Exact Mass538.99
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H18BrClF3N3O3S/c20-13-1-4-15(5-2-13)31(29,30)27-9-7-26(8-10-27)12-18(28)25-14-3-6-17(21)16(11-14)19(22,23)24/h1-6,11H,7-10,12H2,(H,25,28)
InChIKeyGMWIQFNMVXSVTF-UHFFFAOYSA-N
XLogP4.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 3558939) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GMWIQFNMVXSVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClF3N3O3S/c20-13-1-4-15(5-2-13)31(29,30)27-9-7-26(8-10-27)12-18(28)25-14-3-6-17(21)16(11-14)19(22,23)24/h1-6,11H,7-10,12H2,(H,25,28).
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 540.79 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3558939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).