3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide

C24H33N3O3S — CID 43925854

IUPAC3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NC(C)CCc3ccccc3)c2)CC1
InChIInChI=1S/C24H33N3O3S/c1-3-31(29,30)27-16-14-26(15-17-27)19-22-10-7-11-23(18-22)24(28)25-20(2)12-13-21-8-5-4-6-9-21/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,25,28)
InChIKeyYKIGAEFSJHLJEM-UHFFFAOYSA-N
MW443.61 g/mol
LogP2.90
Rot. Bonds9

About 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 43925854) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
PubChem CID43925854
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NC(C)CCc3ccccc3)c2)CC1
InChIInChI=1S/C24H33N3O3S/c1-3-31(29,30)27-16-14-26(15-17-27)19-22-10-7-11-23(18-22)24(28)25-20(2)12-13-21-8-5-4-6-9-21/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,25,28)
InChIKeyYKIGAEFSJHLJEM-UHFFFAOYSA-N
XLogP2.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
N-(2,4-dimethylpentan-3-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921351
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 43924519
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775
3-(methanesulfonamido)-N-(4-phenylbutan-2-yl)benzamide
CID 18107551
3-(methanesulfonamido)-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 41453393
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide (CID 43925854) is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide is CCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NC(C)CCc3ccccc3)c2)CC1.
What is the InChIKey of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is YKIGAEFSJHLJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-3-31(29,30)27-16-14-26(15-17-27)19-22-10-7-11-23(18-22)24(28)25-20(2)12-13-21-8-5-4-6-9-21/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,25,28).
What are the key properties of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide?
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 443.61 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 43925854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).