(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one

C15H21FN2O3S — CID 124620623

IUPAC(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
SMILESC[C@@H]1CN(C(=O)C[C@@H](C)S(=O)(=O)c2ccc(F)cc2)CCN1
InChIInChI=1S/C15H21FN2O3S/c1-11-10-18(8-7-17-11)15(19)9-12(2)22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZZUBFPMYZPYOGI-VXGBXAGGSA-N
MW328.41 g/mol
LogP1.20
Rot. Bonds4

About (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one

(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 124620623) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
PubChem CID124620623
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
SMILESC[C@@H]1CN(C(=O)C[C@@H](C)S(=O)(=O)c2ccc(F)cc2)CCN1
InChIInChI=1S/C15H21FN2O3S/c1-11-10-18(8-7-17-11)15(19)9-12(2)22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZZUBFPMYZPYOGI-VXGBXAGGSA-N
XLogP1.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 119410098
3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119470739
4-fluoro-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119576233
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
CID 119622399
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479934
(2S)-1-[(3R)-3-(4-fluorophenyl)sulfonylbutanoyl]pyrrolidine-2-carboxylic acid
CID 129466486
3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 71510824
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 120803920
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
3,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580841

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one (CID 124620623) is (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one is C[C@@H]1CN(C(=O)C[C@@H](C)S(=O)(=O)c2ccc(F)cc2)CCN1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one?
The InChIKey is ZZUBFPMYZPYOGI-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-11-10-18(8-7-17-11)15(19)9-12(2)22(20,21)14-5-3-13(16)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one?
(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 328.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 124620623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).