5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide

C13H15BrN2O3S — CID 114625431

IUPAC5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(C)Cc1ccoc1
InChIInChI=1S/C13H15BrN2O3S/c1-9-5-11(14)12(15)6-13(9)20(17,18)16(2)7-10-3-4-19-8-10/h3-6,8H,7,15H2,1-2H3
InChIKeyLHTDPHQSASZFPP-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.75
Rot. Bonds4

About 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide

5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide (PubChem CID 114625431) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
PubChem CID114625431
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(C)Cc1ccoc1
InChIInChI=1S/C13H15BrN2O3S/c1-9-5-11(14)12(15)6-13(9)20(17,18)16(2)7-10-3-4-19-8-10/h3-6,8H,7,15H2,1-2H3
InChIKeyLHTDPHQSASZFPP-UHFFFAOYSA-N
XLogP2.75
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.75
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
4-(aminomethyl)-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
CID 106996774
2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
CID 114363049
5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 114625318
5-amino-4-bromo-N,2-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 114625195
N-(furan-3-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 47358994
3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
CID 61422118
4-[furan-3-ylmethyl(methyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804879
2-(aminomethyl)-N-(furan-3-ylmethyl)-N,4-dimethylthiophene-3-sulfonamide
CID 102752351
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
5-amino-4-bromo-N,2-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 114625565
5-amino-N-[(4-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61106294

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide (CID 114625431) is 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)N(C)Cc1ccoc1.
What is the InChIKey of 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide?
The InChIKey is LHTDPHQSASZFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-9-5-11(14)12(15)6-13(9)20(17,18)16(2)7-10-3-4-19-8-10/h3-6,8H,7,15H2,1-2H3.
What are the key properties of 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide?
5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 114625431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).