2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide

C12H21BrN2O3S2 — CID 106066222

IUPAC2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCCSC)c(Br)o1
InChIInChI=1S/C12H21BrN2O3S2/c1-3-5-14-9-10-8-11(12(13)18-10)20(16,17)15-6-4-7-19-2/h8,14-15H,3-7,9H2,1-2H3
InChIKeyVVBMYRCYKGUXAJ-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.57
Rot. Bonds10

About 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide

2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide (PubChem CID 106066222) has the molecular formula C12H21BrN2O3S2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide
PubChem CID106066222
Molecular FormulaC12H21BrN2O3S2
Molecular Weight385.35 g/mol
Exact Mass384.02
IUPAC Name2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCCSC)c(Br)o1
InChIInChI=1S/C12H21BrN2O3S2/c1-3-5-14-9-10-8-11(12(13)18-10)20(16,17)15-6-4-7-19-2/h8,14-15H,3-7,9H2,1-2H3
InChIKeyVVBMYRCYKGUXAJ-UHFFFAOYSA-N
XLogP2.57
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N-(2-methylsulfanylethyl)furan-3-sulfonamide
CID 114141319
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106063842
2-bromo-N-(2-butoxyethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106017578
2-bromo-N-(2-methylpentan-3-yl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106018821
2-bromo-N-(2-methyloxolan-3-yl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106076177
2-bromo-5-(propylaminomethyl)-N-pyridazin-3-ylfuran-3-sulfonamide
CID 106084083
2-bromo-5-(propylaminomethyl)-N-pyridin-3-ylfuran-3-sulfonamide
CID 106033085
2-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106082750
N-[(4,5-dibromofuran-2-yl)methyl]-2-methylsulfanylethanamine
CID 63982243
2-bromo-N-(4-methylpentyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106017116
N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106066323

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide?
The IUPAC name of 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide (CID 106066222) is 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCCCSC)c(Br)o1.
What is the InChIKey of 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide?
The InChIKey is VVBMYRCYKGUXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3S2/c1-3-5-14-9-10-8-11(12(13)18-10)20(16,17)15-6-4-7-19-2/h8,14-15H,3-7,9H2,1-2H3.
What are the key properties of 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide?
2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide has a molecular weight of 385.35 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide is sourced from PubChem (CID 106066222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).