methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H26BrNO6S — CID 177436642

IUPACmethyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)CCC/C=C\[C@H]1[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO6S/c1-28-19(24)7-5-3-4-6-16-17-12-13-18(20(16)21(25)29-2)23(17)30(26,27)15-10-8-14(22)9-11-15/h4,6,8-11,16-18,20H,3,5,7,12-13H2,1-2H3/b6-4-/t16-,17-,18+,20+/m1/s1
InChIKeyGWVXEVDKCCGXHL-KYUCBNGESA-N
MW500.41 g/mol
LogP3.29
Rot. Bonds8

About methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 177436642) has the molecular formula C21H26BrNO6S and a molecular weight of 500.41 g/mol. Its IUPAC name is methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID177436642
Molecular FormulaC21H26BrNO6S
Molecular Weight500.41 g/mol
Exact Mass499.07
IUPAC Namemethyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)CCC/C=C\[C@H]1[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO6S/c1-28-19(24)7-5-3-4-6-16-17-12-13-18(20(16)21(25)29-2)23(17)30(26,27)15-10-8-14(22)9-11-15/h4,6,8-11,16-18,20H,3,5,7,12-13H2,1-2H3/b6-4-/t16-,17-,18+,20+/m1/s1
InChIKeyGWVXEVDKCCGXHL-KYUCBNGESA-N
XLogP3.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 177436642) is methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)CCC/C=C\[C@H]1[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GWVXEVDKCCGXHL-KYUCBNGESA-N. The full InChI is InChI=1S/C21H26BrNO6S/c1-28-19(24)7-5-3-4-6-16-17-12-13-18(20(16)21(25)29-2)23(17)30(26,27)15-10-8-14(22)9-11-15/h4,6,8-11,16-18,20H,3,5,7,12-13H2,1-2H3/b6-4-/t16-,17-,18+,20+/m1/s1.
What are the key properties of methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 500.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 177436642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).