N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide

C21H23N3O4S — CID 31868237

IUPACN-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-13-23(15-17-6-4-3-5-7-17)21(26)18-8-10-19(11-9-18)29(27,28)24-14-12-22-20(25)16-24/h2-11H,1,12-16H2,(H,22,25)
InChIKeyAWRIHYGFUNKIGM-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.64
Rot. Bonds7

About N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide

N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide (PubChem CID 31868237) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
PubChem CID31868237
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-13-23(15-17-6-4-3-5-7-17)21(26)18-8-10-19(11-9-18)29(27,28)24-14-12-22-20(25)16-24/h2-11H,1,12-16H2,(H,22,25)
InChIKeyAWRIHYGFUNKIGM-UHFFFAOYSA-N
XLogP1.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
N-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 38357882
2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
CID 119193093
2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119200443
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-(1-aminopropan-2-yl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119583056
2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119202969
N-(4-anilinophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31983039
N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55727586
(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
N-benzyl-N-ethyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 9098528
N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 119659139

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide (CID 31868237) is N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide is C=CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The InChIKey is AWRIHYGFUNKIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-13-23(15-17-6-4-3-5-7-17)21(26)18-8-10-19(11-9-18)29(27,28)24-14-12-22-20(25)16-24/h2-11H,1,12-16H2,(H,22,25).
What are the key properties of N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide has a molecular weight of 413.50 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 31868237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).