(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one

C25H31N5O3S — CID 40810316

IUPAC(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C25H31N5O3S/c1-21(27(2)18-23-17-26-29(20-23)19-22-9-5-3-6-10-22)25(31)28-13-15-30(16-14-28)34(32,33)24-11-7-4-8-12-24/h3-12,17,20-21H,13-16,18-19H2,1-2H3/t21-/m0/s1
InChIKeyFUOIBAROITXDFT-NRFANRHFSA-N
MW481.62 g/mol
LogP2.28
Rot. Bonds8

About (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one (PubChem CID 40810316) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
PubChem CID40810316
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C25H31N5O3S/c1-21(27(2)18-23-17-26-29(20-23)19-22-9-5-3-6-10-22)25(31)28-13-15-30(16-14-28)34(32,33)24-11-7-4-8-12-24/h3-12,17,20-21H,13-16,18-19H2,1-2H3/t21-/m0/s1
InChIKeyFUOIBAROITXDFT-NRFANRHFSA-N
XLogP2.28
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
(2R)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 41136048
(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 40882761
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2,4-difluorophenyl)methyl-methylamino]propan-1-one
CID 30749041
(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
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32623057
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylazepane-1-sulfonamide
CID 31080299
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 26009926

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one?
The IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one (CID 40810316) is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one?
The canonical SMILES for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one is C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one?
The InChIKey is FUOIBAROITXDFT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-21(27(2)18-23-17-26-29(20-23)19-22-9-5-3-6-10-22)25(31)28-13-15-30(16-14-28)34(32,33)24-11-7-4-8-12-24/h3-12,17,20-21H,13-16,18-19H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one?
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one has a molecular weight of 481.62 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one is sourced from PubChem (CID 40810316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).