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

C24H25N3O7S — CID 1102369

IUPACN-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide
SMILESCOc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C24H25N3O7S/c1-25(16-18-9-5-4-6-10-18)24(28)17-26(20-14-13-19(33-2)15-22(20)34-3)35(31,32)23-12-8-7-11-21(23)27(29)30/h4-15H,16-17H2,1-3H3
InChIKeyYCZVJAZCRDJOHM-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.47
Rot. Bonds10

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

N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide (PubChem CID 1102369) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide
PubChem CID1102369
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC NameN-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide
SMILESCOc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C24H25N3O7S/c1-25(16-18-9-5-4-6-10-18)24(28)17-26(20-14-13-19(33-2)15-22(20)34-3)35(31,32)23-12-8-7-11-21(23)27(29)30/h4-15H,16-17H2,1-3H3
InChIKeyYCZVJAZCRDJOHM-UHFFFAOYSA-N
XLogP3.47
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
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

methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 997499
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
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
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-(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]propyl]acetamide
CID 43891798
N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 3467263
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43891779
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1117129

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide (CID 1102369) is N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide is COc1ccc(N(CC(=O)N(C)Cc2ccccc2)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)-N-methylacetamide?
The InChIKey is YCZVJAZCRDJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-25(16-18-9-5-4-6-10-18)24(28)17-26(20-14-13-19(33-2)15-22(20)34-3)35(31,32)23-12-8-7-11-21(23)27(29)30/h4-15H,16-17H2,1-3H3.
What are the key properties of N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide?
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide has a molecular weight of 499.55 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 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)-N-methylacetamide is sourced from PubChem (CID 1102369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).