methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate

C22H28BrNO7S — CID 156693378

IUPACmethyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate
SMILESCCCCCC(NS(=O)(=O)c1ccc(C)cc1CC(=O)OC)c1oc(Br)cc1C(=O)OC
InChIInChI=1S/C22H28BrNO7S/c1-5-6-7-8-17(21-16(22(26)30-4)13-19(23)31-21)24-32(27,28)18-10-9-14(2)11-15(18)12-20(25)29-3/h9-11,13,17,24H,5-8,12H2,1-4H3
InChIKeyHOTJQQZNIKUESZ-UHFFFAOYSA-N
MW530.44 g/mol
LogP4.45
Rot. Bonds11

About methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate

methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate (PubChem CID 156693378) has the molecular formula C22H28BrNO7S and a molecular weight of 530.44 g/mol. Its IUPAC name is methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate
PubChem CID156693378
Molecular FormulaC22H28BrNO7S
Molecular Weight530.44 g/mol
Exact Mass529.08
IUPAC Namemethyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate
SMILESCCCCCC(NS(=O)(=O)c1ccc(C)cc1CC(=O)OC)c1oc(Br)cc1C(=O)OC
InChIInChI=1S/C22H28BrNO7S/c1-5-6-7-8-17(21-16(22(26)30-4)13-19(23)31-21)24-32(27,28)18-10-9-14(2)11-15(18)12-20(25)29-3/h9-11,13,17,24H,5-8,12H2,1-4H3
InChIKeyHOTJQQZNIKUESZ-UHFFFAOYSA-N
XLogP4.45
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate
CID 156693360
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
methyl 5-bromo-2-propylfuran-3-carboxylate
CID 156693350
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616897
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate (CID 156693378) is methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate is CCCCCC(NS(=O)(=O)c1ccc(C)cc1CC(=O)OC)c1oc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate?
The InChIKey is HOTJQQZNIKUESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO7S/c1-5-6-7-8-17(21-16(22(26)30-4)13-19(23)31-21)24-32(27,28)18-10-9-14(2)11-15(18)12-20(25)29-3/h9-11,13,17,24H,5-8,12H2,1-4H3.
What are the key properties of methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate?
methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate has a molecular weight of 530.44 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[1-[[2-(2-methoxy-2-oxoethyl)-4-methylphenyl]sulfonylamino]hexyl]furan-3-carboxylate is sourced from PubChem (CID 156693378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).