(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine

C13H20N2O2S — CID 42325544

IUPAC(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C)N[C@@H](C)C2)c1
InChIInChI=1S/C13H20N2O2S/c1-10-5-4-6-13(7-10)18(16,17)15-8-11(2)14-12(3)9-15/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyOMWBDIMOEDZQLO-RYUDHWBXSA-N
MW268.38 g/mol
LogP1.37
Rot. Bonds2

About (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine

(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine (PubChem CID 42325544) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
PubChem CID42325544
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C)N[C@@H](C)C2)c1
InChIInChI=1S/C13H20N2O2S/c1-10-5-4-6-13(7-10)18(16,17)15-8-11(2)14-12(3)9-15/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyOMWBDIMOEDZQLO-RYUDHWBXSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 97369151
2,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 64979870
1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63872347
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
1-(2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63874253
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 102938149

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine (CID 42325544) is (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine is Cc1cccc(S(=O)(=O)N2C[C@H](C)N[C@@H](C)C2)c1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine?
The InChIKey is OMWBDIMOEDZQLO-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-5-4-6-13(7-10)18(16,17)15-8-11(2)14-12(3)9-15/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine?
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine has a molecular weight of 268.38 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 42325544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).