N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline

C13H14BrNO3S — CID 43738181

IUPACN-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1ccc(Br)o1
InChIInChI=1S/C13H14BrNO3S/c1-2-19(16,17)12-6-4-3-5-11(12)15-9-10-7-8-13(14)18-10/h3-8,15H,2,9H2,1H3
InChIKeyCWMYEPUOCJFVMR-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.45
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline

N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline (PubChem CID 43738181) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline
PubChem CID43738181
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1ccc(Br)o1
InChIInChI=1S/C13H14BrNO3S/c1-2-19(16,17)12-6-4-3-5-11(12)15-9-10-7-8-13(14)18-10/h3-8,15H,2,9H2,1H3
InChIKeyCWMYEPUOCJFVMR-UHFFFAOYSA-N
XLogP3.45
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-ethylfuran-2-yl)methyl]-2-ethylsulfonylaniline
CID 62346709
5-[(2-ethylsulfonylanilino)methyl]furan-2-carboxamide
CID 100664717
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline
CID 115938075
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
N-[4-[(5-bromofuran-2-yl)methylamino]phenyl]ethanesulfonamide
CID 60931388
methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
N-[(1-ethylpyrrol-3-yl)methyl]-2-ethylsulfonylaniline
CID 66416123
2-[(5-chlorofuran-2-yl)methylamino]-N-ethylbenzenesulfonamide
CID 60780514
N-[4-[(5-bromofuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43725286
3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline
CID 103110760
N-[(2-ethylpyrazol-3-yl)methyl]-2-ethylsulfonylaniline
CID 114555359

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline (CID 43738181) is N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NCc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline?
The InChIKey is CWMYEPUOCJFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-2-19(16,17)12-6-4-3-5-11(12)15-9-10-7-8-13(14)18-10/h3-8,15H,2,9H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline?
N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline has a molecular weight of 344.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline is sourced from PubChem (CID 43738181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).