3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide

C26H28BrN3O3S — CID 93472982

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C26H28BrN3O3S/c1-20(22-10-12-24(27)13-11-22)28-26(31)23-8-5-9-25(18-23)34(32,33)30-16-14-29(15-17-30)19-21-6-3-2-4-7-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyMDLXVKUVUOTCHM-FQEVSTJZSA-N
MW542.50 g/mol
LogP4.45
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide (PubChem CID 93472982) has the molecular formula C26H28BrN3O3S and a molecular weight of 542.50 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide
PubChem CID93472982
Molecular FormulaC26H28BrN3O3S
Molecular Weight542.50 g/mol
Exact Mass541.10
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C26H28BrN3O3S/c1-20(22-10-12-24(27)13-11-22)28-26(31)23-8-5-9-25(18-23)34(32,33)30-16-14-29(15-17-30)19-21-6-3-2-4-7-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyMDLXVKUVUOTCHM-FQEVSTJZSA-N
XLogP4.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide 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-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 43918790
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16548256
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 4566777
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
N-[1-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133235280
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7936606
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 7733419

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide (CID 93472982) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide is C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide?
The InChIKey is MDLXVKUVUOTCHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28BrN3O3S/c1-20(22-10-12-24(27)13-11-22)28-26(31)23-8-5-9-25(18-23)34(32,33)30-16-14-29(15-17-30)19-21-6-3-2-4-7-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)/t20-/m0/s1.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide has a molecular weight of 542.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide is sourced from PubChem (CID 93472982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).