[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

C19H29N3O3S — CID 120617014

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1
InChIInChI=1S/C19H29N3O3S/c1-14-4-5-15(2)18(12-14)26(24,25)22-10-8-21(9-11-22)19(23)17-6-7-20-16(3)13-17/h4-5,12,16-17,20H,6-11,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyPBAGEHBTCQXADK-IRXDYDNUSA-N
MW379.53 g/mol
LogP1.52
Rot. Bonds3

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120617014) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120617014
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1
InChIInChI=1S/C19H29N3O3S/c1-14-4-5-15(2)18(12-14)26(24,25)22-10-8-21(9-11-22)19(23)17-6-7-20-16(3)13-17/h4-5,12,16-17,20H,6-11,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyPBAGEHBTCQXADK-IRXDYDNUSA-N
XLogP1.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone with MolForge

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Related Compounds

cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617038
2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 51261990
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120620493
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 100780620
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26051093
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120618871
cyclohexyl-[4-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55853869

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120617014) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is PBAGEHBTCQXADK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-14-4-5-15(2)18(12-14)26(24,25)22-10-8-21(9-11-22)19(23)17-6-7-20-16(3)13-17/h4-5,12,16-17,20H,6-11,13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 379.53 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120617014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).