5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide

C17H19BrN4O6S — CID 24636708

IUPAC5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C17H19BrN4O6S/c1-11-3-5-12(6-4-11)29(26,27)22(2)10-16(24)21-20-15(23)9-19-17(25)13-7-8-14(18)28-13/h3-8H,9-10H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)
InChIKeyVVMMMHXKTGJCRI-UHFFFAOYSA-N
MW487.33 g/mol
LogP0.55
Rot. Bonds7

About 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 24636708) has the molecular formula C17H19BrN4O6S and a molecular weight of 487.33 g/mol. Its IUPAC name is 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
PubChem CID24636708
Molecular FormulaC17H19BrN4O6S
Molecular Weight487.33 g/mol
Exact Mass486.02
IUPAC Name5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C17H19BrN4O6S/c1-11-3-5-12(6-4-11)29(26,27)22(2)10-16(24)21-20-15(23)9-19-17(25)13-7-8-14(18)28-13/h3-8H,9-10H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)
InChIKeyVVMMMHXKTGJCRI-UHFFFAOYSA-N
XLogP0.55
TPSA137.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 50.55
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

5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
N-[2-[2-[2-[(4-methoxyphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 24636720
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 1210701
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
N-[2-[2-(5-bromo-2-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 55376510
N,4-dimethyl-N-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]benzenesulfonamide
CID 26854587
N-[2-[2-(3,4-dimethylbenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978883
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
N-[2-[2-(2-hydroxy-5-methylbenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 27681289
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661
[4-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 55350391

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide (CID 24636708) is 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is VVMMMHXKTGJCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O6S/c1-11-3-5-12(6-4-11)29(26,27)22(2)10-16(24)21-20-15(23)9-19-17(25)13-7-8-14(18)28-13/h3-8H,9-10H2,1-2H3,(H,19,25)(H,20,23)(H,21,24).
What are the key properties of 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 487.33 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 24636708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).