4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide

C21H32N4O5S — CID 55948679

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
SMILESCCC(C)NC(=O)CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H32N4O5S/c1-3-17(2)23-20(27)11-12-22-19(26)9-10-21(28)24-13-15-25(16-14-24)31(29,30)18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyOJUPGBPAXRPPSS-UHFFFAOYSA-N
MW452.58 g/mol
LogP0.72
Rot. Bonds10

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide (PubChem CID 55948679) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
PubChem CID55948679
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
SMILESCCC(C)NC(=O)CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H32N4O5S/c1-3-17(2)23-20(27)11-12-22-19(26)9-10-21(28)24-13-15-25(16-14-24)31(29,30)18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyOJUPGBPAXRPPSS-UHFFFAOYSA-N
XLogP0.72
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332694
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332697
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41170115
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
CID 55912059
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]-4-oxobutanamide
CID 55572982
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-oxobutanamide
CID 46476766
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538813

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide (CID 55948679) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide is CCC(C)NC(=O)CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide?
The InChIKey is OJUPGBPAXRPPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-3-17(2)23-20(27)11-12-22-19(26)9-10-21(28)24-13-15-25(16-14-24)31(29,30)18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide has a molecular weight of 452.58 g/mol, XLogP of 0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide is sourced from PubChem (CID 55948679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).