N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C22H22BrN3O6S — CID 126034041

IUPACN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(C)o2)c2ccccc2OC)cc1
InChIInChI=1S/C22H22BrN3O6S/c1-15-19(23)12-17(32-15)13-24-25-22(27)14-26(20-6-4-5-7-21(20)31-3)33(28,29)18-10-8-16(30-2)9-11-18/h4-13H,14H2,1-3H3,(H,25,27)/b24-13-
InChIKeyFSHNXVFPEAMJCO-CFRMEGHHSA-N
MW536.40 g/mol
LogP3.71
Rot. Bonds9

About N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126034041) has the molecular formula C22H22BrN3O6S and a molecular weight of 536.40 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID126034041
Molecular FormulaC22H22BrN3O6S
Molecular Weight536.40 g/mol
Exact Mass535.04
IUPAC NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(C)o2)c2ccccc2OC)cc1
InChIInChI=1S/C22H22BrN3O6S/c1-15-19(23)12-17(32-15)13-24-25-22(27)14-26(20-6-4-5-7-21(20)31-3)33(28,29)18-10-8-16(30-2)9-11-18/h4-13H,14H2,1-3H3,(H,25,27)/b24-13-
InChIKeyFSHNXVFPEAMJCO-CFRMEGHHSA-N
XLogP3.71
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033443
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 94838500
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92661088
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98056049
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-methylacetamide
CID 1310802
N-(3,5-dimethylphenyl)-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 23911004
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126031332
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 43876794

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 126034041) is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(Br)c(C)o2)c2ccccc2OC)cc1.
What is the InChIKey of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is FSHNXVFPEAMJCO-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H22BrN3O6S/c1-15-19(23)12-17(32-15)13-24-25-22(27)14-26(20-6-4-5-7-21(20)31-3)33(28,29)18-10-8-16(30-2)9-11-18/h4-13H,14H2,1-3H3,(H,25,27)/b24-13-.
What are the key properties of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 536.40 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126034041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).