2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

C25H26BrN3O5S — CID 126156016

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H26BrN3O5S/c1-18-4-6-19(7-5-18)16-29(35(31,32)22-11-9-21(26)10-12-22)17-25(30)28-27-15-20-8-13-23(33-2)24(14-20)34-3/h4-15H,16-17H2,1-3H3,(H,28,30)/b27-15-
InChIKeyOWWBLVULUQMTQE-DICXZTSXSA-N
MW560.47 g/mol
LogP4.12
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126156016) has the molecular formula C25H26BrN3O5S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID126156016
Molecular FormulaC25H26BrN3O5S
Molecular Weight560.47 g/mol
Exact Mass559.08
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H26BrN3O5S/c1-18-4-6-19(7-5-18)16-29(35(31,32)22-11-9-21(26)10-12-22)17-25(30)28-27-15-20-8-13-23(33-2)24(14-20)34-3/h4-15H,16-17H2,1-3H3,(H,28,30)/b27-15-
InChIKeyOWWBLVULUQMTQE-DICXZTSXSA-N
XLogP4.12
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126373385
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126062078
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126147589
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 3130101
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091448
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126120041
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 124545753
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 92511510
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126373806
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137065645

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide (CID 126156016) is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is OWWBLVULUQMTQE-DICXZTSXSA-N. The full InChI is InChI=1S/C25H26BrN3O5S/c1-18-4-6-19(7-5-18)16-29(35(31,32)22-11-9-21(26)10-12-22)17-25(30)28-27-15-20-8-13-23(33-2)24(14-20)34-3/h4-15H,16-17H2,1-3H3,(H,28,30)/b27-15-.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 560.47 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126156016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).