methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

C17H26N2O5S — CID 110818549

IUPACmethyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C17H26N2O5S/c1-17(2,3)14-12-13(6-7-15(14)23-4)25(21,22)19-10-8-18(9-11-19)16(20)24-5/h6-7,12H,8-11H2,1-5H3
InChIKeyQBVHUYQLAIDLAX-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.07
Rot. Bonds3

About methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 110818549) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID110818549
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Namemethyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C17H26N2O5S/c1-17(2,3)14-12-13(6-7-15(14)23-4)25(21,22)19-10-8-18(9-11-19)16(20)24-5/h6-7,12H,8-11H2,1-5H3
InChIKeyQBVHUYQLAIDLAX-UHFFFAOYSA-N
XLogP2.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818596
methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799101
N-tert-butyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811236
(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 98161840
ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 8777810
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818613

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (CID 110818549) is methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(C)(C)C)c2)CC1.
What is the InChIKey of methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is QBVHUYQLAIDLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-17(2,3)14-12-13(6-7-15(14)23-4)25(21,22)19-10-8-18(9-11-19)16(20)24-5/h6-7,12H,8-11H2,1-5H3.
What are the key properties of methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 110818549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).