N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride

C28H33Br2ClN4O11S2 — CID 172980839

IUPACN-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride
SMILESCCC(=O)c1c(/C=N/O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CCC(=O)c1c(C=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.Cl.NO
InChIInChI=1S/C14H15BrN2O5S.C14H14BrNO5S.ClH.H3NO/c1-4-11(18)14-8-5-9(15)10(17(2)23(3,20)21)6-12(8)22-13(14)7-16-19;1-4-11(18)14-8-5-9(15)10(16(2)22(3,19)20)6-12(8)21-13(14)7-17;;1-2/h5-7,19H,4H2,1-3H3;5-7H,4H2,1-3H3;1H;2H,1H2/b16-7+;;;
InChIKeyMKKLCSFJOQUAPD-YLIUNBTRSA-N
MW860.98 g/mol
LogP5.74
Rot. Bonds10

About N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride

N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride (PubChem CID 172980839) has the molecular formula C28H33Br2ClN4O11S2 and a molecular weight of 860.98 g/mol. Its IUPAC name is N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride.

Molecular Properties

Compound NameN-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride
PubChem CID172980839
Molecular FormulaC28H33Br2ClN4O11S2
Molecular Weight860.98 g/mol
Exact Mass857.96
IUPAC NameN-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride
SMILESCCC(=O)c1c(/C=N/O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CCC(=O)c1c(C=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.Cl.NO
InChIInChI=1S/C14H15BrN2O5S.C14H14BrNO5S.ClH.H3NO/c1-4-11(18)14-8-5-9(15)10(17(2)23(3,20)21)6-12(8)22-13(14)7-16-19;1-4-11(18)14-8-5-9(15)10(16(2)22(3,19)20)6-12(8)21-13(14)7-17;;1-2/h5-7,19H,4H2,1-3H3;5-7H,4H2,1-3H3;1H;2H,1H2/b16-7+;;;
InChIKeyMKKLCSFJOQUAPD-YLIUNBTRSA-N
XLogP5.74
TPSA231.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159071567
N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)methanesulfonamide;N-(2-acetyl-5-bromo-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide
CID 159704541
N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 158619229
N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 161359861
5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine
CID 144681488
5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide
CID 144681550
ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 90332403
5-bromo-2-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90332417
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191
5-bromo-2-(4-fluoro-2-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 102364319
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
5-bromo-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
CID 90332525

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride?
The IUPAC name of N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride (CID 172980839) is N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride.
What is the SMILES notation for N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride?
The canonical SMILES for N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride is CCC(=O)c1c(/C=N/O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CCC(=O)c1c(C=O)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.Cl.NO.
What is the InChIKey of N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride?
The InChIKey is MKKLCSFJOQUAPD-YLIUNBTRSA-N. The full InChI is InChI=1S/C14H15BrN2O5S.C14H14BrNO5S.ClH.H3NO/c1-4-11(18)14-8-5-9(15)10(17(2)23(3,20)21)6-12(8)22-13(14)7-16-19;1-4-11(18)14-8-5-9(15)10(16(2)22(3,19)20)6-12(8)21-13(14)7-17;;1-2/h5-7,19H,4H2,1-3H3;5-7H,4H2,1-3H3;1H;2H,1H2/b16-7+;;;.
What are the key properties of N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride?
N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride has a molecular weight of 860.98 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-formyl-3-propanoyl-1-benzofuran-6-yl)-N-methylmethanesulfonamide;N-[5-bromo-2-[(E)-hydroxyiminomethyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;hydroxylamine;hydrochloride is sourced from PubChem (CID 172980839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).