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

C18H29N3O3S — CID 43918442

IUPACN-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN2CCN(S(=O)(=O)CC)CC2)c1
InChIInChI=1S/C18H29N3O3S/c1-4-15(3)19-18(22)17-8-6-7-16(13-17)14-20-9-11-21(12-10-20)25(23,24)5-2/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,19,22)
InChIKeyRIFFAYYVJXDPHL-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.68
Rot. Bonds7

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

N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43918442) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43918442
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN2CCN(S(=O)(=O)CC)CC2)c1
InChIInChI=1S/C18H29N3O3S/c1-4-15(3)19-18(22)17-8-6-7-16(13-17)14-20-9-11-21(12-10-20)25(23,24)5-2/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,19,22)
InChIKeyRIFFAYYVJXDPHL-UHFFFAOYSA-N
XLogP1.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.68
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
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 43925854
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
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902
N-butan-2-yl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42850796
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 43921245
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43918442) is N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is CCC(C)NC(=O)c1cccc(CN2CCN(S(=O)(=O)CC)CC2)c1.
What is the InChIKey of N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is RIFFAYYVJXDPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-4-15(3)19-18(22)17-8-6-7-16(13-17)14-20-9-11-21(12-10-20)25(23,24)5-2/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,19,22).
What are the key properties of N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 367.52 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43918442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).