(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one

C25H30N4O4S — CID 97044051

IUPAC(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1
InChIInChI=1S/C25H30N4O4S/c1-19-24(20(2)29(26-19)18-22-10-6-4-7-11-22)34(31,32)28-16-14-27(15-17-28)25(30)21(3)33-23-12-8-5-9-13-23/h4-13,21H,14-18H2,1-3H3/t21-/m0/s1
InChIKeySHIAGLDEXRBIHD-NRFANRHFSA-N
MW482.61 g/mol
LogP2.85
Rot. Bonds7

About (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one

(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 97044051) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID97044051
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1
InChIInChI=1S/C25H30N4O4S/c1-19-24(20(2)29(26-19)18-22-10-6-4-7-11-22)34(31,32)28-16-14-27(15-17-28)25(30)21(3)33-23-12-8-5-9-13-23/h4-13,21H,14-18H2,1-3H3/t21-/m0/s1
InChIKeySHIAGLDEXRBIHD-NRFANRHFSA-N
XLogP2.85
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 53078756
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717
1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 53078738
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 53078752
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 53078761
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
CID 53139570
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
N-[2-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 53078869
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one (CID 97044051) is (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one is Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is SHIAGLDEXRBIHD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-19-24(20(2)29(26-19)18-22-10-6-4-7-11-22)34(31,32)28-16-14-27(15-17-28)25(30)21(3)33-23-12-8-5-9-13-23/h4-13,21H,14-18H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one?
(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 482.61 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 97044051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).