methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate

C18H17BrN2O7S — CID 68507426

IUPACmethyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc2c(c1)oc1cc([N+](=O)[O-])c(Br)cc12)C(C)C
InChIInChI=1S/C18H17BrN2O7S/c1-9(2)17(18(22)27-3)20-29(25,26)10-4-5-11-12-7-13(19)14(21(23)24)8-16(12)28-15(11)6-10/h4-9,17,20H,1-3H3
InChIKeyJFBHBCDTXBPTAH-UHFFFAOYSA-N
MW485.31 g/mol
LogP3.73
Rot. Bonds6

About methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate

methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 68507426) has the molecular formula C18H17BrN2O7S and a molecular weight of 485.31 g/mol. Its IUPAC name is methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
PubChem CID68507426
Molecular FormulaC18H17BrN2O7S
Molecular Weight485.31 g/mol
Exact Mass483.99
IUPAC Namemethyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc2c(c1)oc1cc([N+](=O)[O-])c(Br)cc12)C(C)C
InChIInChI=1S/C18H17BrN2O7S/c1-9(2)17(18(22)27-3)20-29(25,26)10-4-5-11-12-7-13(19)14(21(23)24)8-16(12)28-15(11)6-10/h4-9,17,20H,1-3H3
InChIKeyJFBHBCDTXBPTAH-UHFFFAOYSA-N
XLogP3.73
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[8-[(Z)-N'-hydroxycarbamimidoyl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477255
methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
CID 68504819
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
CID 69096139
methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
CID 68505391
methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477301
methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
CID 59477411
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
2,7-dibromo-3,8-dinitrodibenzofuran
CID 121009366
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 68876576

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate (CID 68507426) is methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc2c(c1)oc1cc([N+](=O)[O-])c(Br)cc12)C(C)C.
What is the InChIKey of methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate?
The InChIKey is JFBHBCDTXBPTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O7S/c1-9(2)17(18(22)27-3)20-29(25,26)10-4-5-11-12-7-13(19)14(21(23)24)8-16(12)28-15(11)6-10/h4-9,17,20H,1-3H3.
What are the key properties of methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 485.31 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 68507426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).