(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one

C21H27N3O3S — CID 9274787

IUPAC(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
SMILESC[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-18(22(2)17-19-9-5-3-6-10-19)21(25)23-13-15-24(16-14-23)28(26,27)20-11-7-4-8-12-20/h3-12,18H,13-17H2,1-2H3/t18-/m1/s1
InChIKeyXAAZEDQFZFCFFT-GOSISDBHSA-N
MW401.53 g/mol
LogP2.04
Rot. Bonds6

About (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one (PubChem CID 9274787) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
PubChem CID9274787
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
SMILESC[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-18(22(2)17-19-9-5-3-6-10-19)21(25)23-13-15-24(16-14-23)28(26,27)20-11-7-4-8-12-20/h3-12,18H,13-17H2,1-2H3/t18-/m1/s1
InChIKeyXAAZEDQFZFCFFT-GOSISDBHSA-N
XLogP2.04
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
CID 40810316
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one
CID 30749041
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
(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-bromopropan-1-one
CID 107903486
(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 40954300
4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
CID 52570185
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one?
The IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one (CID 9274787) is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one?
The canonical SMILES for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one is C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccccc1.
What is the InChIKey of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one?
The InChIKey is XAAZEDQFZFCFFT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-18(22(2)17-19-9-5-3-6-10-19)21(25)23-13-15-24(16-14-23)28(26,27)20-11-7-4-8-12-20/h3-12,18H,13-17H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one?
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one has a molecular weight of 401.53 g/mol, XLogP of 2.04, 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-[benzyl(methyl)amino]propan-1-one is sourced from PubChem (CID 9274787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).