(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one

C21H25F2N3O3S — CID 30749041

IUPAC(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one
SMILESC[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2N3O3S/c1-16(24(2)15-17-8-9-18(22)14-20(17)23)21(27)25-10-12-26(13-11-25)30(28,29)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3/t16-/m1/s1
InChIKeySYGYEUQQDOFEKL-MRXNPFEDSA-N
MW437.51 g/mol
LogP2.32
Rot. Bonds6

About (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one (PubChem CID 30749041) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one
PubChem CID30749041
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one
SMILESC[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2N3O3S/c1-16(24(2)15-17-8-9-18(22)14-20(17)23)21(27)25-10-12-26(13-11-25)30(28,29)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3/t16-/m1/s1
InChIKeySYGYEUQQDOFEKL-MRXNPFEDSA-N
XLogP2.32
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
CID 40810316
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
CID 26372294
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
CID 26372291
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
N-benzhydryl-2-[(2,4-difluorophenyl)methyl-methylamino]propanamide
CID 55542481
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24664399
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8517812
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one?
The IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one (CID 30749041) is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one?
The canonical SMILES for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one is C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccc(F)cc1F.
What is the InChIKey of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one?
The InChIKey is SYGYEUQQDOFEKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c1-16(24(2)15-17-8-9-18(22)14-20(17)23)21(27)25-10-12-26(13-11-25)30(28,29)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one?
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one has a molecular weight of 437.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one is sourced from PubChem (CID 30749041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).