3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide

C16H23N3O4S — CID 109062779

IUPAC3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(S(=O)(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C16H23N3O4S/c1-13(2)11-17-16(21)14-4-3-5-15(10-14)24(22,23)19-8-6-18(12-20)7-9-19/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,17,21)
InChIKeyAJFWFIPAMZWADA-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.54
Rot. Bonds6

About 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide

3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide (PubChem CID 109062779) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
PubChem CID109062779
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(S(=O)(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C16H23N3O4S/c1-13(2)11-17-16(21)14-4-3-5-15(10-14)24(22,23)19-8-6-18(12-20)7-9-19/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,17,21)
InChIKeyAJFWFIPAMZWADA-UHFFFAOYSA-N
XLogP0.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
N-[2-(dimethylamino)-3-methylbutyl]-3-morpholin-4-ylsulfonylbenzamide
CID 42940229
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methylbutyl)benzamide
CID 26636971
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-(3-amino-2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119996017
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(methylamino)propyl]benzamide
CID 120829858
N-[(2R)-2-hydroxy-2-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 1256857
N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8794882
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide (CID 109062779) is 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cccc(S(=O)(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide?
The InChIKey is AJFWFIPAMZWADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-13(2)11-17-16(21)14-4-3-5-15(10-14)24(22,23)19-8-6-18(12-20)7-9-19/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,17,21).
What are the key properties of 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide?
3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide has a molecular weight of 353.44 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 109062779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).