4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide

C21H31N3O5S — CID 56559474

IUPAC4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC3CCCOC3)CC2)c1
InChIInChI=1S/C21H31N3O5S/c1-16-5-6-17(2)19(14-16)30(27,28)24-11-9-23(10-12-24)21(26)8-7-20(25)22-18-4-3-13-29-15-18/h5-6,14,18H,3-4,7-13,15H2,1-2H3,(H,22,25)
InChIKeyRQKHUDDOLOTQMG-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.21
Rot. Bonds6

About 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide (PubChem CID 56559474) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide
PubChem CID56559474
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC3CCCOC3)CC2)c1
InChIInChI=1S/C21H31N3O5S/c1-16-5-6-17(2)19(14-16)30(27,28)24-11-9-23(10-12-24)21(26)8-7-20(25)22-18-4-3-13-29-15-18/h5-6,14,18H,3-4,7-13,15H2,1-2H3,(H,22,25)
InChIKeyRQKHUDDOLOTQMG-UHFFFAOYSA-N
XLogP1.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51887332
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylcyclobutyl)butanamide
CID 56684918
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
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
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide (CID 56559474) is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC3CCCOC3)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide?
The InChIKey is RQKHUDDOLOTQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-16-5-6-17(2)19(14-16)30(27,28)24-11-9-23(10-12-24)21(26)8-7-20(25)22-18-4-3-13-29-15-18/h5-6,14,18H,3-4,7-13,15H2,1-2H3,(H,22,25).
What are the key properties of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide?
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide has a molecular weight of 437.56 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide is sourced from PubChem (CID 56559474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).