1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one

C19H30N2O3S — CID 110346479

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(c2ccccc2)C(C)C)CC1
InChIInChI=1S/C19H30N2O3S/c1-4-5-15-25(23,24)21-13-11-20(12-14-21)19(22)18(16(2)3)17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3
InChIKeyHHKVXUZLUYMAJI-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.70
Rot. Bonds7

About 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one

1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one (PubChem CID 110346479) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one
PubChem CID110346479
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(c2ccccc2)C(C)C)CC1
InChIInChI=1S/C19H30N2O3S/c1-4-5-15-25(23,24)21-13-11-20(12-14-21)19(22)18(16(2)3)17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3
InChIKeyHHKVXUZLUYMAJI-UHFFFAOYSA-N
XLogP2.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352245
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
CID 108568862
3-methyl-2-phenyl-1-piperazin-1-ylbutan-1-one
CID 82086271
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
1-(1-phenylethyl)-4-propylsulfonylpiperazine
CID 113074030
1-(3-methyl-2-phenylbutanoyl)piperidine-4-carboxylic acid
CID 119349401
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
4-(2-phenylpentanoyl)piperazine-1-sulfonamide
CID 56786878
2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid
CID 114897648

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one (CID 110346479) is 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one is CCCCS(=O)(=O)N1CCN(C(=O)C(c2ccccc2)C(C)C)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one?
The InChIKey is HHKVXUZLUYMAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-4-5-15-25(23,24)21-13-11-20(12-14-21)19(22)18(16(2)3)17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one?
1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one has a molecular weight of 366.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylpiperazin-1-yl)-3-methyl-2-phenylbutan-1-one is sourced from PubChem (CID 110346479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).