N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C23H21BrClN3O6S — CID 126174547

IUPACN-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21BrClN3O6S/c1-14-4-7-18(12-20(14)28(30)31)35(32,33)27(21-11-16(25)5-9-22(21)34-3)13-23(29)26-17-6-8-19(24)15(2)10-17/h4-12H,13H2,1-3H3,(H,26,29)
InChIKeyPLWLEFKUBAWBAM-UHFFFAOYSA-N
MW582.86 g/mol
LogP5.47
Rot. Bonds8

About N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 126174547) has the molecular formula C23H21BrClN3O6S and a molecular weight of 582.86 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID126174547
Molecular FormulaC23H21BrClN3O6S
Molecular Weight582.86 g/mol
Exact Mass581.00
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21BrClN3O6S/c1-14-4-7-18(12-20(14)28(30)31)35(32,33)27(21-11-16(25)5-9-22(21)34-3)13-23(29)26-17-6-8-19(24)15(2)10-17/h4-12H,13H2,1-3H3,(H,26,29)
InChIKeyPLWLEFKUBAWBAM-UHFFFAOYSA-N
XLogP5.47
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 51345480
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 51345475
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 51345513
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 51345487
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345505
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51345504
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126276520
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-ethoxyphenyl)acetamide
CID 2942497
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898068
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2948060
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345499

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 126174547) is N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is PLWLEFKUBAWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O6S/c1-14-4-7-18(12-20(14)28(30)31)35(32,33)27(21-11-16(25)5-9-22(21)34-3)13-23(29)26-17-6-8-19(24)15(2)10-17/h4-12H,13H2,1-3H3,(H,26,29).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 582.86 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126174547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).