1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium

C14H23N2O2S+ — CID 4743157

IUPAC1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1
InChIInChI=1S/C14H22N2O2S/c1-12(2)15-8-10-16(11-9-15)19(17,18)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3/p+1
InChIKeyYOABTTWLSJWLMM-UHFFFAOYSA-O
MW283.42 g/mol
LogP0.29
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium

1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium (PubChem CID 4743157) has the molecular formula C14H23N2O2S+ and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
PubChem CID4743157
Molecular FormulaC14H23N2O2S+
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1
InChIInChI=1S/C14H22N2O2S/c1-12(2)15-8-10-16(11-9-15)19(17,18)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3/p+1
InChIKeyYOABTTWLSJWLMM-UHFFFAOYSA-O
XLogP0.29
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8742764
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium (CID 4743157) is 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium?
The InChIKey is YOABTTWLSJWLMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O2S/c1-12(2)15-8-10-16(11-9-15)19(17,18)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3/p+1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium?
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium has a molecular weight of 283.42 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium is sourced from PubChem (CID 4743157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).