methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate

C17H24BrNO4S — CID 18673813

IUPACmethyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H24BrNO4S/c1-12-11-14(5-6-15(12)18)13-7-9-19(10-8-13)24(21,22)17(2,3)16(20)23-4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyDQNFGEAODYTVHK-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate

methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate (PubChem CID 18673813) has the molecular formula C17H24BrNO4S and a molecular weight of 418.35 g/mol. Its IUPAC name is methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
PubChem CID18673813
Molecular FormulaC17H24BrNO4S
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H24BrNO4S/c1-12-11-14(5-6-15(12)18)13-7-9-19(10-8-13)24(21,22)17(2,3)16(20)23-4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyDQNFGEAODYTVHK-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate (CID 18673813) is methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate is COC(=O)C(C)(C)S(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate?
The InChIKey is DQNFGEAODYTVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4S/c1-12-11-14(5-6-15(12)18)13-7-9-19(10-8-13)24(21,22)17(2,3)16(20)23-4/h5-6,11,13H,7-10H2,1-4H3.
What are the key properties of methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate?
methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate has a molecular weight of 418.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 18673813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).