1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one

C21H26N2O3S2 — CID 4808839

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O3S2/c1-16-9-10-20(17(2)15-16)28(25,26)23-13-11-22(12-14-23)21(24)18(3)27-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3
InChIKeyDGUMVKCYNDAAMN-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.32
Rot. Bonds5

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one (PubChem CID 4808839) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
PubChem CID4808839
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O3S2/c1-16-9-10-20(17(2)15-16)28(25,26)23-13-11-22(12-14-23)21(24)18(3)27-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3
InChIKeyDGUMVKCYNDAAMN-UHFFFAOYSA-N
XLogP3.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16573312
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 41275047
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 46508723
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 8730657
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 131929591
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123877
2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55884339

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one (CID 4808839) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The InChIKey is DGUMVKCYNDAAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-16-9-10-20(17(2)15-16)28(25,26)23-13-11-22(12-14-23)21(24)18(3)27-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one has a molecular weight of 418.58 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 4808839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).