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

C23H23N3O7S — CID 997499

IUPACN-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H23N3O7S/c1-32-18-12-13-19(21(14-18)33-2)25(16-23(27)24-15-17-8-4-3-5-9-17)34(30,31)22-11-7-6-10-20(22)26(28)29/h3-14H,15-16H2,1-2H3,(H,24,27)
InChIKeyYBYNXMAFKGBVKV-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.12
Rot. Bonds10

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

N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 997499) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID997499
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC NameN-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H23N3O7S/c1-32-18-12-13-19(21(14-18)33-2)25(16-23(27)24-15-17-8-4-3-5-9-17)34(30,31)22-11-7-6-10-20(22)26(28)29/h3-14H,15-16H2,1-2H3,(H,24,27)
InChIKeyYBYNXMAFKGBVKV-UHFFFAOYSA-N
XLogP3.12
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.12
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-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797
N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345114
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1117129
N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 3467263
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide
CID 43891798
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 40631968
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide
CID 1102369
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345118
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43891779
N-benzyl-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 998776

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 997499) is N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is YBYNXMAFKGBVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-32-18-12-13-19(21(14-18)33-2)25(16-23(27)24-15-17-8-4-3-5-9-17)34(30,31)22-11-7-6-10-20(22)26(28)29/h3-14H,15-16H2,1-2H3,(H,24,27).
What are the key properties of N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 485.52 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 997499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).