2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide

C26H28BrN3O3S — CID 126147589

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCc1ccc(CN(CC(=O)N/N=C\c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H28BrN3O3S/c1-19(2)23-10-8-21(9-11-23)16-28-29-26(31)18-30(17-22-6-4-20(3)5-7-22)34(32,33)25-14-12-24(27)13-15-25/h4-16,19H,17-18H2,1-3H3,(H,29,31)/b28-16-
InChIKeyMYPMZXJCXLIOCG-NTFVMDSBSA-N
MW542.50 g/mol
LogP5.22
Rot. Bonds9

About 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 126147589) has the molecular formula C26H28BrN3O3S and a molecular weight of 542.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID126147589
Molecular FormulaC26H28BrN3O3S
Molecular Weight542.50 g/mol
Exact Mass541.10
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCc1ccc(CN(CC(=O)N/N=C\c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H28BrN3O3S/c1-19(2)23-10-8-21(9-11-23)16-28-29-26(31)18-30(17-22-6-4-20(3)5-7-22)34(32,33)25-14-12-24(27)13-15-25/h4-16,19H,17-18H2,1-3H3,(H,29,31)/b28-16-
InChIKeyMYPMZXJCXLIOCG-NTFVMDSBSA-N
XLogP5.22
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126081040
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126120041
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126156016
2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126069679
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126152756
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 126149973
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 84932337
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126077461
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126017983
2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126027579
N-[(4-methylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4211690

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 126147589) is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide is Cc1ccc(CN(CC(=O)N/N=C\c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is MYPMZXJCXLIOCG-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H28BrN3O3S/c1-19(2)23-10-8-21(9-11-23)16-28-29-26(31)18-30(17-22-6-4-20(3)5-7-22)34(32,33)25-14-12-24(27)13-15-25/h4-16,19H,17-18H2,1-3H3,(H,29,31)/b28-16-.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 542.50 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126147589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).