3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide

C12H13FN2O3S — CID 61422118

IUPAC3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccoc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H13FN2O3S/c1-15(7-9-4-5-18-8-9)19(16,17)10-2-3-11(13)12(14)6-10/h2-6,8H,7,14H2,1H3
InChIKeyPPEZTAMTQNKTIO-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.82
Rot. Bonds4

About 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide

3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 61422118) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID61422118
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccoc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H13FN2O3S/c1-15(7-9-4-5-18-8-9)19(16,17)10-2-3-11(13)12(14)6-10/h2-6,8H,7,14H2,1H3
InChIKeyPPEZTAMTQNKTIO-UHFFFAOYSA-N
XLogP1.82
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2,4-difluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
CID 61421440
2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63289008
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61138250
N-(furan-3-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 47358994
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 61125776
N-(furan-3-ylmethyl)-N-methyl-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110868966
N-(furan-3-ylmethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421942
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
N-(furan-3-ylmethyl)-N-methyl-6-oxo-1H-pyridine-3-sulfonamide
CID 61422679
5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
CID 114625431
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207084

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide (CID 61422118) is 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide is CN(Cc1ccoc1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is PPEZTAMTQNKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-15(7-9-4-5-18-8-9)19(16,17)10-2-3-11(13)12(14)6-10/h2-6,8H,7,14H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide?
3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 284.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 61422118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).