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

C22H20BrN3O6S — CID 126118203

IUPAC2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20BrN3O6S/c1-15-3-10-19(11-4-15)33(30,31)25(17-7-5-16(23)6-8-17)14-22(27)24-20-13-18(26(28)29)9-12-21(20)32-2/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyCWIXPFQUYURQKJ-UHFFFAOYSA-N
MW534.39 g/mol
LogP4.51
Rot. Bonds8

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

2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 126118203) has the molecular formula C22H20BrN3O6S and a molecular weight of 534.39 g/mol. Its IUPAC name is 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID126118203
Molecular FormulaC22H20BrN3O6S
Molecular Weight534.39 g/mol
Exact Mass533.03
IUPAC Name2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20BrN3O6S/c1-15-3-10-19(11-4-15)33(30,31)25(17-7-5-16(23)6-8-17)14-22(27)24-20-13-18(26(28)29)9-12-21(20)32-2/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyCWIXPFQUYURQKJ-UHFFFAOYSA-N
XLogP4.51
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 54.51
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-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1302805
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1312620
N-(5-chloro-2-methoxyphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193652
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1338618
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 126318667
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 30264956
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 51344163
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43902177
N-(2-chloro-5-nitrophenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30276759
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126136458
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372849
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide (CID 126118203) is 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is CWIXPFQUYURQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O6S/c1-15-3-10-19(11-4-15)33(30,31)25(17-7-5-16(23)6-8-17)14-22(27)24-20-13-18(26(28)29)9-12-21(20)32-2/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 534.39 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 126118203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).