2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide

C22H19BrClN3O3S — CID 98106971

IUPAC2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C\c1ccc(Br)cc1
InChIInChI=1S/C22H19BrClN3O3S/c23-19-8-6-17(7-9-19)14-25-26-22(28)16-27(15-18-4-2-1-3-5-18)31(29,30)21-12-10-20(24)11-13-21/h1-14H,15-16H2,(H,26,28)/b25-14-
InChIKeyQRSZZMBCHHXLAK-QFEZKATASA-N
MW520.84 g/mol
LogP4.44
Rot. Bonds8

About 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide (PubChem CID 98106971) has the molecular formula C22H19BrClN3O3S and a molecular weight of 520.84 g/mol. Its IUPAC name is 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
PubChem CID98106971
Molecular FormulaC22H19BrClN3O3S
Molecular Weight520.84 g/mol
Exact Mass519.00
IUPAC Name2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C\c1ccc(Br)cc1
InChIInChI=1S/C22H19BrClN3O3S/c23-19-8-6-17(7-9-19)14-25-26-22(28)16-27(15-18-4-2-1-3-5-18)31(29,30)21-12-10-20(24)11-13-21/h1-14H,15-16H2,(H,26,28)/b25-14-
InChIKeyQRSZZMBCHHXLAK-QFEZKATASA-N
XLogP4.44
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.84
LogP ≤ 54.44
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-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 98105346
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-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126005686
methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 94847124
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6060424
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 126150078
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetamide
CID 137168159
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]acetamide
CID 94847357
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126147589
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 126374807
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide (CID 98106971) is 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C\c1ccc(Br)cc1.
What is the InChIKey of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide?
The InChIKey is QRSZZMBCHHXLAK-QFEZKATASA-N. The full InChI is InChI=1S/C22H19BrClN3O3S/c23-19-8-6-17(7-9-19)14-25-26-22(28)16-27(15-18-4-2-1-3-5-18)31(29,30)21-12-10-20(24)11-13-21/h1-14H,15-16H2,(H,26,28)/b25-14-.
What are the key properties of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide?
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide has a molecular weight of 520.84 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 98106971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).