N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide

C26H27Br2N3O3S — CID 166346340

IUPACN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H27Br2N3O3S/c1-35(33,34)22-9-10-24(28)23(16-22)26(32)29-25-15-21(27)8-7-20(25)18-31-13-11-30(12-14-31)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3,(H,29,32)
InChIKeyQCOIKWIRMJFOIY-UHFFFAOYSA-N
MW621.40 g/mol
LogP5.19
Rot. Bonds7

About N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide

N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide (PubChem CID 166346340) has the molecular formula C26H27Br2N3O3S and a molecular weight of 621.40 g/mol. Its IUPAC name is N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide
PubChem CID166346340
Molecular FormulaC26H27Br2N3O3S
Molecular Weight621.40 g/mol
Exact Mass619.01
IUPAC NameN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H27Br2N3O3S/c1-35(33,34)22-9-10-24(28)23(16-22)26(32)29-25-15-21(27)8-7-20(25)18-31-13-11-30(12-14-31)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3,(H,29,32)
InChIKeyQCOIKWIRMJFOIY-UHFFFAOYSA-N
XLogP5.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-methylsulfonyl-N-[2-(morpholin-4-ylmethyl)phenyl]benzamide
CID 55899314
N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide
CID 166401452
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]naphthalene-1-carboxamide
CID 11496999
2-bromo-N-(2-bromophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26913737
2,5-dibromo-N-(2-bromophenyl)benzamide
CID 57379653
N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55856267
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide
CID 11699253
N-[4-(4-benzylpiperazin-1-yl)sulfonyl-2-chlorophenyl]acetamide
CID 78842967
N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide
CID 167845699
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-3-bromobenzamide
CID 16881055
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide (CID 166346340) is N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide?
The InChIKey is QCOIKWIRMJFOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2N3O3S/c1-35(33,34)22-9-10-24(28)23(16-22)26(32)29-25-15-21(27)8-7-20(25)18-31-13-11-30(12-14-31)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3,(H,29,32).
What are the key properties of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide?
N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide has a molecular weight of 621.40 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide is sourced from PubChem (CID 166346340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).