3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide

C28H29BrFN3O4S — CID 166352866

IUPAC3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3NC(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C28H29BrFN3O4S/c1-3-19(2)20-7-10-24(11-8-20)38(36,37)33-15-13-32(14-16-33)28(35)25-12-9-23(30)18-26(25)31-27(34)21-5-4-6-22(29)17-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyVUBNJPRDABHYSM-UHFFFAOYSA-N
MW602.53 g/mol
LogP5.50
Rot. Bonds7

About 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide

3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide (PubChem CID 166352866) has the molecular formula C28H29BrFN3O4S and a molecular weight of 602.53 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide
PubChem CID166352866
Molecular FormulaC28H29BrFN3O4S
Molecular Weight602.53 g/mol
Exact Mass601.10
IUPAC Name3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3NC(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C28H29BrFN3O4S/c1-3-19(2)20-7-10-24(11-8-20)38(36,37)33-15-13-32(14-16-33)28(35)25-12-9-23(30)18-26(25)31-27(34)21-5-4-6-22(29)17-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyVUBNJPRDABHYSM-UHFFFAOYSA-N
XLogP5.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 43022485
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 43011160
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 26559299
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 7944164
N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide
CID 17217976
N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226901
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46581941
N-[2-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]benzamide
CID 32644263
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 42913990
[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 26677296
2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide
CID 112823876
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide (CID 166352866) is 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3NC(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide?
The InChIKey is VUBNJPRDABHYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN3O4S/c1-3-19(2)20-7-10-24(11-8-20)38(36,37)33-15-13-32(14-16-33)28(35)25-12-9-23(30)18-26(25)31-27(34)21-5-4-6-22(29)17-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34).
What are the key properties of 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide?
3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide has a molecular weight of 602.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide is sourced from PubChem (CID 166352866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).