N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

C22H20BrN3O7S — CID 43891779

IUPACN-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H20BrN3O7S/c1-32-17-11-12-18(20(13-17)33-2)25(14-22(27)24-16-9-7-15(23)8-10-16)34(30,31)21-6-4-3-5-19(21)26(28)29/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyVRZKQRWVCNFHDM-UHFFFAOYSA-N
MW550.39 g/mol
LogP4.21
Rot. Bonds9

About N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 43891779) has the molecular formula C22H20BrN3O7S and a molecular weight of 550.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID43891779
Molecular FormulaC22H20BrN3O7S
Molecular Weight550.39 g/mol
Exact Mass549.02
IUPAC NameN-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H20BrN3O7S/c1-32-17-11-12-18(20(13-17)33-2)25(14-22(27)24-16-9-7-15(23)8-10-16)34(30,31)21-6-4-3-5-19(21)26(28)29/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyVRZKQRWVCNFHDM-UHFFFAOYSA-N
XLogP4.21
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 3467263
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 997499
N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 40631968
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide
CID 43891798
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 998604
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1117129
N-(cyclohexylideneamino)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588789
N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345114
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43879319

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 43891779) is N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is VRZKQRWVCNFHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O7S/c1-32-17-11-12-18(20(13-17)33-2)25(14-22(27)24-16-9-7-15(23)8-10-16)34(30,31)21-6-4-3-5-19(21)26(28)29/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 550.39 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43891779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).