4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide

C25H22Br2ClN3O4S — CID 166353844

IUPAC4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H22Br2ClN3O4S/c1-16-2-3-18(14-22(16)29-24(32)17-4-6-19(26)7-5-17)25(33)30-10-12-31(13-11-30)36(34,35)23-9-8-20(27)15-21(23)28/h2-9,14-15H,10-13H2,1H3,(H,29,32)
InChIKeyRLGGDHSQZZBBSQ-UHFFFAOYSA-N
MW655.80 g/mol
LogP5.57
Rot. Bonds5

About 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide

4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide (PubChem CID 166353844) has the molecular formula C25H22Br2ClN3O4S and a molecular weight of 655.80 g/mol. Its IUPAC name is 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide
PubChem CID166353844
Molecular FormulaC25H22Br2ClN3O4S
Molecular Weight655.80 g/mol
Exact Mass652.94
IUPAC Name4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H22Br2ClN3O4S/c1-16-2-3-18(14-22(16)29-24(32)17-4-6-19(26)7-5-17)25(33)30-10-12-31(13-11-30)36(34,35)23-9-8-20(27)15-21(23)28/h2-9,14-15H,10-13H2,1H3,(H,29,32)
InChIKeyRLGGDHSQZZBBSQ-UHFFFAOYSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetylpiperazine-1-carbonyl)-N-(5-chloro-2-methylphenyl)benzamide
CID 109046500
N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352
N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734
N-(5-chloro-2-methylphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044656
4-bromo-N-(2,5-dichloro-4-methylphenyl)benzamide
CID 113445906
3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 25483722
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
N-[2-methyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 112820366
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46450377
N-(4-bromo-2-fluorophenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 2711558
1-(4-bromo-2-chlorophenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47117988

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide?
The IUPAC name of 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide (CID 166353844) is 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide?
The InChIKey is RLGGDHSQZZBBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2ClN3O4S/c1-16-2-3-18(14-22(16)29-24(32)17-4-6-19(26)7-5-17)25(33)30-10-12-31(13-11-30)36(34,35)23-9-8-20(27)15-21(23)28/h2-9,14-15H,10-13H2,1H3,(H,29,32).
What are the key properties of 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide?
4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide has a molecular weight of 655.80 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 166353844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).