1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C16H24N2O3S — CID 110817309

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C16H24N2O3S/c1-4-5-16(19)17-8-10-18(11-9-17)22(20,21)15-12-13(2)6-7-14(15)3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyPPNCAPPNVCIDEC-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.94
Rot. Bonds4

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 110817309) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID110817309
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C16H24N2O3S/c1-4-5-16(19)17-8-10-18(11-9-17)22(20,21)15-12-13(2)6-7-14(15)3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyPPNCAPPNVCIDEC-UHFFFAOYSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
1-[4-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817376
1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817396
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]furan-3-carboxamide
CID 38699898

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 110817309) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is PPNCAPPNVCIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-4-5-16(19)17-8-10-18(11-9-17)22(20,21)15-12-13(2)6-7-14(15)3/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 324.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 110817309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).