(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C17H23N5O3S — CID 7445057

IUPAC(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Cn3cncn3)CC2)cc1
InChIInChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)22-9-7-20(8-10-22)17(23)15(2)11-21-13-18-12-19-21/h3-6,12-13,15H,7-11H2,1-2H3/t15-/m0/s1
InChIKeyXBTAZILNJNEQIX-HNNXBMFYSA-N
MW377.47 g/mol
LogP0.76
Rot. Bonds5

About (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 7445057) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID7445057
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Cn3cncn3)CC2)cc1
InChIInChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)22-9-7-20(8-10-22)17(23)15(2)11-21-13-18-12-19-21/h3-6,12-13,15H,7-11H2,1-2H3/t15-/m0/s1
InChIKeyXBTAZILNJNEQIX-HNNXBMFYSA-N
XLogP0.76
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445064
(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445061
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 6489218
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
(2R)-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95212754
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470992
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 131910716
1-(4-chlorophenyl)sulfonyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60518157
(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 7445057) is (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Cn3cncn3)CC2)cc1.
What is the InChIKey of (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XBTAZILNJNEQIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)22-9-7-20(8-10-22)17(23)15(2)11-21-13-18-12-19-21/h3-6,12-13,15H,7-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 377.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 7445057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).