2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide

C21H23BrFN3O3S — CID 16593824

IUPAC2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CC1)C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H23BrFN3O3S/c22-18-3-1-2-4-19(18)30(28,29)26-13-11-25(12-14-26)20(21(27)24-17-9-10-17)15-5-7-16(23)8-6-15/h1-8,17,20H,9-14H2,(H,24,27)
InChIKeyZHYCUYBXVZAGPI-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide

2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide (PubChem CID 16593824) has the molecular formula C21H23BrFN3O3S and a molecular weight of 496.40 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
PubChem CID16593824
Molecular FormulaC21H23BrFN3O3S
Molecular Weight496.40 g/mol
Exact Mass495.06
IUPAC Name2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CC1)C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H23BrFN3O3S/c22-18-3-1-2-4-19(18)30(28,29)26-13-11-25(12-14-26)20(21(27)24-17-9-10-17)15-5-7-16(23)8-6-15/h1-8,17,20H,9-14H2,(H,24,27)
InChIKeyZHYCUYBXVZAGPI-UHFFFAOYSA-N
XLogP2.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16593788
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 9036697
N-cyclopropyl-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide
CID 16593609
(2R)-N-cyclopropyl-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 9038052
2-(4-benzylpiperazin-1-yl)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 24593623
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3431872
(2R)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 8711871
(2R)-N-cyclopropyl-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8771468
(2S)-N-cyclopropyl-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 9033055
(2S)-2-(4-acetylpiperazin-1-yl)-N-cyclopropyl-2-phenylacetamide
CID 9033825
N-cyclopropyl-2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 46457701
N-cyclopropyl-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide
CID 24595097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide (CID 16593824) is 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide is O=C(NC1CC1)C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The InChIKey is ZHYCUYBXVZAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O3S/c22-18-3-1-2-4-19(18)30(28,29)26-13-11-25(12-14-26)20(21(27)24-17-9-10-17)15-5-7-16(23)8-6-15/h1-8,17,20H,9-14H2,(H,24,27).
What are the key properties of 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide has a molecular weight of 496.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16593824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).