N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide

C18H20BrN3O4S — CID 92929443

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-13-4-9-16(26-3)17(10-13)27(24,25)22(2)12-18(23)21-20-11-14-5-7-15(19)8-6-14/h4-11H,12H2,1-3H3,(H,21,23)/b20-11+
InChIKeyCOZANBMDCGNVLE-RGVLZGJSSA-N
MW454.35 g/mol
LogP2.54
Rot. Bonds7

About N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide (PubChem CID 92929443) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
PubChem CID92929443
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-13-4-9-16(26-3)17(10-13)27(24,25)22(2)12-18(23)21-20-11-14-5-7-15(19)8-6-14/h4-11H,12H2,1-3H3,(H,21,23)/b20-11+
InChIKeyCOZANBMDCGNVLE-RGVLZGJSSA-N
XLogP2.54
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4035968
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3251589
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 5005673
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-[(2-methoxyphenyl)methylideneamino]acetamide
CID 5031717
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 92961553
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 3301873
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598985
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92511275
N-[1-(4-bromophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 43891536
N-(4-bromo-2-fluorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 989380
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide (CID 92929443) is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide is COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is COZANBMDCGNVLE-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-13-4-9-16(26-3)17(10-13)27(24,25)22(2)12-18(23)21-20-11-14-5-7-15(19)8-6-14/h4-11H,12H2,1-3H3,(H,21,23)/b20-11+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 454.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 92929443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).