3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide

C26H35N3O3S — CID 38102818

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
SMILESO=C(NC1CCCCCCC1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C26H35N3O3S/c30-26(27-24-12-5-2-1-3-6-13-24)23-11-9-10-22(20-23)21-28-16-18-29(19-17-28)33(31,32)25-14-7-4-8-15-25/h4,7-11,14-15,20,24H,1-3,5-6,12-13,16-19,21H2,(H,27,30)
InChIKeyJBARVUATOMCFTN-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.04
Rot. Bonds6

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide (PubChem CID 38102818) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
PubChem CID38102818
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
SMILESO=C(NC1CCCCCCC1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C26H35N3O3S/c30-26(27-24-12-5-2-1-3-6-13-24)23-11-9-10-22(20-23)21-28-16-18-29(19-17-28)33(31,32)25-14-7-4-8-15-25/h4,7-11,14-15,20,24H,1-3,5-6,12-13,16-19,21H2,(H,27,30)
InChIKeyJBARVUATOMCFTN-UHFFFAOYSA-N
XLogP4.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 43920651
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917996
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971999
3-[(4-benzylpiperidin-1-yl)methyl]-N-cyclopropylbenzamide
CID 42850889
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[(3R)-1-benzylpyrrolidin-3-yl]benzamide
CID 41202634

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide (CID 38102818) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide is O=C(NC1CCCCCCC1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide?
The InChIKey is JBARVUATOMCFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c30-26(27-24-12-5-2-1-3-6-13-24)23-11-9-10-22(20-23)21-28-16-18-29(19-17-28)33(31,32)25-14-7-4-8-15-25/h4,7-11,14-15,20,24H,1-3,5-6,12-13,16-19,21H2,(H,27,30).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide has a molecular weight of 469.65 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide is sourced from PubChem (CID 38102818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).