3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide

C26H28FN3O3S — CID 24819858

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H28FN3O3S/c1-28(19-22-9-5-11-24(27)17-22)26(31)23-10-6-12-25(18-23)34(32,33)30-15-13-29(14-16-30)20-21-7-3-2-4-8-21/h2-12,17-18H,13-16,19-20H2,1H3
InChIKeyNCRCQKOJCLNJPQ-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.60
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide (PubChem CID 24819858) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
PubChem CID24819858
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H28FN3O3S/c1-28(19-22-9-5-11-24(27)17-22)26(31)23-10-6-12-25(18-23)34(32,33)30-15-13-29(14-16-30)20-21-7-3-2-4-8-21/h2-12,17-18H,13-16,19-20H2,1H3
InChIKeyNCRCQKOJCLNJPQ-UHFFFAOYSA-N
XLogP3.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3,4-dichlorophenyl)methyl]-N-methylbenzamide
CID 25163092
N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 25161597
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 52551951
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24687741
3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 43028012
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8554223
3-(4-benzylpiperazin-1-yl)sulfonyl-N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 55608837

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide (CID 24819858) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide is CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The InChIKey is NCRCQKOJCLNJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-28(19-22-9-5-11-24(27)17-22)26(31)23-10-6-12-25(18-23)34(32,33)30-15-13-29(14-16-30)20-21-7-3-2-4-8-21/h2-12,17-18H,13-16,19-20H2,1H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide has a molecular weight of 481.59 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 24819858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).