methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate

C19H24BrNO4S — CID 18673832

IUPACmethyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CC=CC1
InChIInChI=1S/C19H24BrNO4S/c1-14-13-16(5-6-17(14)20)15-7-11-21(12-8-15)26(23,24)19(18(22)25-2)9-3-4-10-19/h3-6,13,15H,7-12H2,1-2H3
InChIKeyKPANFZZSGRWYBQ-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.53
Rot. Bonds4

About methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate

methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate (PubChem CID 18673832) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
PubChem CID18673832
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Namemethyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CC=CC1
InChIInChI=1S/C19H24BrNO4S/c1-14-13-16(5-6-17(14)20)15-7-11-21(12-8-15)26(23,24)19(18(22)25-2)9-3-4-10-19/h3-6,13,15H,7-12H2,1-2H3
InChIKeyKPANFZZSGRWYBQ-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
CID 18723290
Methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723307
[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 17905101
2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
CID 18379550
methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379650
methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
CID 18673722
Methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 18673736
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
CID 18673777
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
CID 18673779
Methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673784
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18673789
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
CID 18673813

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate (CID 18673832) is methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CC=CC1.
What is the InChIKey of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate?
The InChIKey is KPANFZZSGRWYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4S/c1-14-13-16(5-6-17(14)20)15-7-11-21(12-8-15)26(23,24)19(18(22)25-2)9-3-4-10-19/h3-6,13,15H,7-12H2,1-2H3.
What are the key properties of methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate?
methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate has a molecular weight of 442.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 18673832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).