methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate

C13H18N2O4S — CID 759763

IUPACmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-11-3-5-12(6-4-11)20(17,18)15-9-7-14(8-10-15)13(16)19-2/h3-6H,7-10H2,1-2H3
InChIKeySLDQDNWHHGSHPF-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.07
Rot. Bonds2

About methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 759763) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID759763
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-11-3-5-12(6-4-11)20(17,18)15-9-7-14(8-10-15)13(16)19-2/h3-6H,7-10H2,1-2H3
InChIKeySLDQDNWHHGSHPF-UHFFFAOYSA-N
XLogP1.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-4-(para-tolylsulfonyl)-piperazine
CID 269717
Tert-butyl 4-[(4-methylphenyl)sulfonyl]-1,4-diazepane-1-carboxylate
CID 2795707
Ethyl 3-[(4-methylphenyl)sulfonyl]imidazolidine-1-carboxylate
CID 683426
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
1,4-Bis[(4-methylphenyl)sulfonyl]tetrahydropyrazine-2,5-dione
CID 285263
4-Methyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 751041
3,3-Dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 720863
4-Phenylmethanesulfonyl-piperazine-1-carboxylic acid ethyl ester
CID 646353
Ethyl (E)-4-(styrylsulfonyl)piperazine-1-carboxylate
CID 737563
Ethyl 4-[(2,3,4-trimethylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 757184
2-{[(4-Methylphenyl)sulfonyl]amino}-1-(4-methylpiperidyl)ethan-1-one
CID 801369

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 759763) is methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is SLDQDNWHHGSHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-11-3-5-12(6-4-11)20(17,18)15-9-7-14(8-10-15)13(16)19-2/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 759763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).