(2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

C20H29N5O3S — CID 8721883

IUPAC(2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C20H29N5O3S/c1-14-6-7-19(12-15(14)2)29(27,28)24-10-8-23(9-11-24)20(26)16(3)13-25-18(5)21-17(4)22-25/h6-7,12,16H,8-11,13H2,1-5H3/t16-/m0/s1
InChIKeyXUXWREFPPBPTMV-INIZCTEOSA-N
MW419.55 g/mol
LogP1.68
Rot. Bonds5

About (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

(2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (PubChem CID 8721883) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
PubChem CID8721883
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name(2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C20H29N5O3S/c1-14-6-7-19(12-15(14)2)29(27,28)24-10-8-23(9-11-24)20(26)16(3)13-25-18(5)21-17(4)22-25/h6-7,12,16H,8-11,13H2,1-5H3/t16-/m0/s1
InChIKeyXUXWREFPPBPTMV-INIZCTEOSA-N
XLogP1.68
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445061
(2S)-2-amino-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119678959
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27563014
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27020026
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8758076
(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445057
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 16958294
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119678843
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 110396613

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (CID 8721883) is (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is Cc1nc(C)n(C[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The InChIKey is XUXWREFPPBPTMV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-14-6-7-19(12-15(14)2)29(27,28)24-10-8-23(9-11-24)20(26)16(3)13-25-18(5)21-17(4)22-25/h6-7,12,16H,8-11,13H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
(2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one has a molecular weight of 419.55 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 8721883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).