N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C27H27Br2N3O4S — CID 167833018

IUPACN-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1cc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C27H27Br2N3O4S/c1-19-18-23(8-11-25(19)20-2-4-21(28)5-3-20)30-26(33)12-13-27(34)31-14-16-32(17-15-31)37(35,36)24-9-6-22(29)7-10-24/h2-11,18H,12-17H2,1H3,(H,30,33)
InChIKeyYPWKLYLDLYLSKT-UHFFFAOYSA-N
MW649.41 g/mol
LogP5.44
Rot. Bonds7

About N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 167833018) has the molecular formula C27H27Br2N3O4S and a molecular weight of 649.41 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID167833018
Molecular FormulaC27H27Br2N3O4S
Molecular Weight649.41 g/mol
Exact Mass647.01
IUPAC NameN-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1cc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C27H27Br2N3O4S/c1-19-18-23(8-11-25(19)20-2-4-21(28)5-3-20)30-26(33)12-13-27(34)31-14-16-32(17-15-31)37(35,36)24-9-6-22(29)7-10-24/h2-11,18H,12-17H2,1H3,(H,30,33)
InChIKeyYPWKLYLDLYLSKT-UHFFFAOYSA-N
XLogP5.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.41
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide
CID 166346509
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51048648
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 4965003
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
CID 119383883
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119265503
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 167833018) is N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is Cc1cc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is YPWKLYLDLYLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2N3O4S/c1-19-18-23(8-11-25(19)20-2-4-21(28)5-3-20)30-26(33)12-13-27(34)31-14-16-32(17-15-31)37(35,36)24-9-6-22(29)7-10-24/h2-11,18H,12-17H2,1H3,(H,30,33).
What are the key properties of N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 649.41 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 167833018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).