methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate

C17H22BrNO4S — CID 18673777

IUPACmethyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H22BrNO4S/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/h5-7,11H,8-10H2,1-4H3
InChIKeyULNZBDBDSDHGGR-UHFFFAOYSA-N
MW416.34 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate

methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate (PubChem CID 18673777) has the molecular formula C17H22BrNO4S and a molecular weight of 416.34 g/mol. Its IUPAC name is methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
PubChem CID18673777
Molecular FormulaC17H22BrNO4S
Molecular Weight416.34 g/mol
Exact Mass415.05
IUPAC Namemethyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H22BrNO4S/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/h5-7,11H,8-10H2,1-4H3
InChIKeyULNZBDBDSDHGGR-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.13
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)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate (CID 18673777) is methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate is COC(=O)C(C)(C)S(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate?
The InChIKey is ULNZBDBDSDHGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4S/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/h5-7,11H,8-10H2,1-4H3.
What are the key properties of methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate?
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate has a molecular weight of 416.34 g/mol, XLogP of 3.13, 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)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate is sourced from PubChem (CID 18673777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).