N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline

C16H15BrN2O5S — CID 133473871

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCc2cc(Br)cc3c2OCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O5S/c1-25(22,23)15-8-13(2-3-14(15)19(20)21)18-9-11-7-12(17)6-10-4-5-24-16(10)11/h2-3,6-8,18H,4-5,9H2,1H3
InChIKeyGFIFLYSULBYLCV-UHFFFAOYSA-N
MW427.28 g/mol
LogP3.31
Rot. Bonds5

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133473871) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133473871
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCc2cc(Br)cc3c2OCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O5S/c1-25(22,23)15-8-13(2-3-14(15)19(20)21)18-9-11-7-12(17)6-10-4-5-24-16(10)11/h2-3,6-8,18H,4-5,9H2,1H3
InChIKeyGFIFLYSULBYLCV-UHFFFAOYSA-N
XLogP3.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
CID 107276684
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
CID 104703157
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 104703154
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
CID 102823323
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
CID 104747879
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline (CID 133473871) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline is CS(=O)(=O)c1cc(NCc2cc(Br)cc3c2OCC3)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is GFIFLYSULBYLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-25(22,23)15-8-13(2-3-14(15)19(20)21)18-9-11-7-12(17)6-10-4-5-24-16(10)11/h2-3,6-8,18H,4-5,9H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 427.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133473871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).