[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate

C18H28BrNO5S2 — CID 10961880

IUPAC[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](/C=C(\Br)[C@@H](C)OS(C)(=O)=O)C(C)C)c(C)c1
InChIInChI=1S/C18H28BrNO5S2/c1-11(2)17(10-16(19)15(6)25-26(7,21)22)20-27(23,24)18-13(4)8-12(3)9-14(18)5/h8-11,15,17,20H,1-7H3/b16-10-/t15-,17-/m1/s1
InChIKeyUJJVIHYDMLVPDY-ZTUONRJZSA-N
MW482.46 g/mol
LogP3.56
Rot. Bonds8

About [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate

[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate (PubChem CID 10961880) has the molecular formula C18H28BrNO5S2 and a molecular weight of 482.46 g/mol. Its IUPAC name is [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate
PubChem CID10961880
Molecular FormulaC18H28BrNO5S2
Molecular Weight482.46 g/mol
Exact Mass481.06
IUPAC Name[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](/C=C(\Br)[C@@H](C)OS(C)(=O)=O)C(C)C)c(C)c1
InChIInChI=1S/C18H28BrNO5S2/c1-11(2)17(10-16(19)15(6)25-26(7,21)22)20-27(23,24)18-13(4)8-12(3)9-14(18)5/h8-11,15,17,20H,1-7H3/b16-10-/t15-,17-/m1/s1
InChIKeyUJJVIHYDMLVPDY-ZTUONRJZSA-N
XLogP3.56
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate?
The IUPAC name of [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate (CID 10961880) is [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate.
What is the SMILES notation for [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate?
The canonical SMILES for [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate is Cc1cc(C)c(S(=O)(=O)N[C@H](/C=C(\Br)[C@@H](C)OS(C)(=O)=O)C(C)C)c(C)c1.
What is the InChIKey of [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate?
The InChIKey is UJJVIHYDMLVPDY-ZTUONRJZSA-N. The full InChI is InChI=1S/C18H28BrNO5S2/c1-11(2)17(10-16(19)15(6)25-26(7,21)22)20-27(23,24)18-13(4)8-12(3)9-14(18)5/h8-11,15,17,20H,1-7H3/b16-10-/t15-,17-/m1/s1.
What are the key properties of [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate?
[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate has a molecular weight of 482.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate is sourced from PubChem (CID 10961880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).