N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide

C18H20BrN3O5S — CID 5005673

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C18H20BrN3O5S/c1-12-4-7-16(27-3)17(8-12)28(25,26)22(2)11-18(24)21-20-10-13-9-14(19)5-6-15(13)23/h4-10,23H,11H2,1-3H3,(H,21,24)
InChIKeyCXMVHQRWEDADOB-UHFFFAOYSA-N
MW470.35 g/mol
LogP2.24
Rot. Bonds7

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide (PubChem CID 5005673) has the molecular formula C18H20BrN3O5S and a molecular weight of 470.35 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
PubChem CID5005673
Molecular FormulaC18H20BrN3O5S
Molecular Weight470.35 g/mol
Exact Mass469.03
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C18H20BrN3O5S/c1-12-4-7-16(27-3)17(8-12)28(25,26)22(2)11-18(24)21-20-10-13-9-14(19)5-6-15(13)23/h4-10,23H,11H2,1-3H3,(H,21,24)
InChIKeyCXMVHQRWEDADOB-UHFFFAOYSA-N
XLogP2.24
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 92929443
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 5031717
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3251589
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 3301873
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 93032636
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4035968
N-(4-bromo-2-fluorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 989380
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 92961553
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135816226
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 4574084
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 92511389
N-[1-(4-bromophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 43891536

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide (CID 5005673) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide is COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is CXMVHQRWEDADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5S/c1-12-4-7-16(27-3)17(8-12)28(25,26)22(2)11-18(24)21-20-10-13-9-14(19)5-6-15(13)23/h4-10,23H,11H2,1-3H3,(H,21,24).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 470.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 5005673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).