[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate

C22H33N3O6S — CID 42966871

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
SMILESCCC(C)NC(=O)COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C22H33N3O6S/c1-5-18(4)23-20(26)15-31-22(28)9-8-21(27)24-10-12-25(13-11-24)32(29,30)19-14-16(2)6-7-17(19)3/h6-7,14,18H,5,8-13,15H2,1-4H3,(H,23,26)
InChIKeyFKECEZXROZNBLU-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.37
Rot. Bonds9

About [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate

[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate (PubChem CID 42966871) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
PubChem CID42966871
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
SMILESCCC(C)NC(=O)COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C22H33N3O6S/c1-5-18(4)23-20(26)15-31-22(28)9-8-21(27)24-10-12-25(13-11-24)32(29,30)19-14-16(2)6-7-17(19)3/h6-7,14,18H,5,8-13,15H2,1-4H3,(H,23,26)
InChIKeyFKECEZXROZNBLU-UHFFFAOYSA-N
XLogP1.37
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 42979859
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 9202129
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide
CID 30236607
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
(3R)-N-[(2S)-butan-2-yl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779925

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate (CID 42966871) is [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate is CCC(C)NC(=O)COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The InChIKey is FKECEZXROZNBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-5-18(4)23-20(26)15-31-22(28)9-8-21(27)24-10-12-25(13-11-24)32(29,30)19-14-16(2)6-7-17(19)3/h6-7,14,18H,5,8-13,15H2,1-4H3,(H,23,26).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate has a molecular weight of 467.59 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42966871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).