4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

C13H14BrN3O5S — CID 133375156

IUPAC4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2ccc(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O5S/c1-15-23(20,21)10-3-4-11(12(8-10)17(18)19)16-7-6-9-2-5-13(14)22-9/h2-5,8,15-16H,6-7H2,1H3
InChIKeyCVNWZAXQLIGDQP-UHFFFAOYSA-N
MW404.24 g/mol
LogP2.51
Rot. Bonds7

About 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133375156) has the molecular formula C13H14BrN3O5S and a molecular weight of 404.24 g/mol. Its IUPAC name is 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133375156
Molecular FormulaC13H14BrN3O5S
Molecular Weight404.24 g/mol
Exact Mass402.98
IUPAC Name4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2ccc(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O5S/c1-15-23(20,21)10-3-4-11(12(8-10)17(18)19)16-7-6-9-2-5-13(14)22-9/h2-5,8,15-16H,6-7H2,1H3
InChIKeyCVNWZAXQLIGDQP-UHFFFAOYSA-N
XLogP2.51
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 133375131
4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133302386
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133353072
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 133375156) is 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCCc2ccc(Br)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is CVNWZAXQLIGDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O5S/c1-15-23(20,21)10-3-4-11(12(8-10)17(18)19)16-7-6-9-2-5-13(14)22-9/h2-5,8,15-16H,6-7H2,1H3.
What are the key properties of 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 404.24 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133375156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).