4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

C19H18BrN3O6S — CID 31541890

IUPAC4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(C(=O)NNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2Br)c(C)o1
InChIInChI=1S/C19H18BrN3O6S/c1-11-8-15(12(2)29-11)18(24)22-23-19(25)16-9-14(5-6-17(16)20)30(26,27)21-10-13-4-3-7-28-13/h3-9,21H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAUTLMNRREBXLKT-UHFFFAOYSA-N
MW496.34 g/mol
LogP2.81
Rot. Bonds6

About 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 31541890) has the molecular formula C19H18BrN3O6S and a molecular weight of 496.34 g/mol. Its IUPAC name is 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID31541890
Molecular FormulaC19H18BrN3O6S
Molecular Weight496.34 g/mol
Exact Mass495.01
IUPAC Name4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(C(=O)NNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2Br)c(C)o1
InChIInChI=1S/C19H18BrN3O6S/c1-11-8-15(12(2)29-11)18(24)22-23-19(25)16-9-14(5-6-17(16)20)30(26,27)21-10-13-4-3-7-28-13/h3-9,21H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAUTLMNRREBXLKT-UHFFFAOYSA-N
XLogP2.81
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
CID 51289514
2-bromo-5-(furan-2-ylmethylsulfamoyl)-N-hexylbenzamide
CID 30549771
3-(benzamidocarbamoyl)-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 43002494
N-(furan-2-ylmethyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 6458669
2-bromo-5-(cyclopropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 9401625
N'-(2-bromobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2715708
4-bromo-N-(furan-2-ylmethyl)-3-pentoxybenzenesulfonamide
CID 16645093
N-(4-bromo-3-methylphenyl)-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 24639566
N-(3,5-dimethylphenyl)-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 26696313
3-bromo-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-4-methylbenzamide
CID 17170937
3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35000765
N-[2-(2-fluorophenyl)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 31282083

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 31541890) is 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is Cc1cc(C(=O)NNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2Br)c(C)o1.
What is the InChIKey of 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is AUTLMNRREBXLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O6S/c1-11-8-15(12(2)29-11)18(24)22-23-19(25)16-9-14(5-6-17(16)20)30(26,27)21-10-13-4-3-7-28-13/h3-9,21H,10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 496.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 31541890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).