5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide

C13H15BrN2O3S — CID 114365803

IUPAC5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCc2ccoc2)c1Br
InChIInChI=1S/C13H15BrN2O3S/c1-9-4-11(6-15)5-12(13(9)14)20(17,18)16-7-10-2-3-19-8-10/h2-5,8,16H,6-7,15H2,1H3
InChIKeyTZRBCBBNRNYNFA-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.29
Rot. Bonds5

About 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide

5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide (PubChem CID 114365803) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
PubChem CID114365803
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCc2ccoc2)c1Br
InChIInChI=1S/C13H15BrN2O3S/c1-9-4-11(6-15)5-12(13(9)14)20(17,18)16-7-10-2-3-19-8-10/h2-5,8,16H,6-7,15H2,1H3
InChIKeyTZRBCBBNRNYNFA-UHFFFAOYSA-N
XLogP2.29
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114364644
5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013548
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid
CID 115588805
3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 115588816
5-(aminomethyl)-2-bromo-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075431
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
2-bromo-N-(furan-2-ylmethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363027
5-(aminomethyl)-2-bromo-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106063379
3-bromo-N-(furan-3-ylmethyl)benzenesulfonamide
CID 47204563
5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106080773

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide (CID 114365803) is 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide is Cc1cc(CN)cc(S(=O)(=O)NCc2ccoc2)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide?
The InChIKey is TZRBCBBNRNYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-9-4-11(6-15)5-12(13(9)14)20(17,18)16-7-10-2-3-19-8-10/h2-5,8,16H,6-7,15H2,1H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide?
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 114365803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).