2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C24H27N3O4S — CID 53279043

IUPAC2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCOc1cccc(N(CC(=O)NCc2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H27N3O4S/c1-26(2)20-14-12-19(13-15-20)17-25-24(28)18-27(21-8-7-9-22(16-21)31-3)32(29,30)23-10-5-4-6-11-23/h4-16H,17-18H2,1-3H3,(H,25,28)
InChIKeyCHEPEVYPAPTRNO-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.27
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 53279043) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID53279043
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCOc1cccc(N(CC(=O)NCc2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H27N3O4S/c1-26(2)20-14-12-19(13-15-20)17-25-24(28)18-27(21-8-7-9-22(16-21)31-3)32(29,30)23-10-5-4-6-11-23/h4-16H,17-18H2,1-3H3,(H,25,28)
InChIKeyCHEPEVYPAPTRNO-UHFFFAOYSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-ethylacetamide
CID 3139093
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30202029
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-prop-2-enylacetamide
CID 2274017
N-[(3-methoxyphenyl)methyl]-2-(N-(3-methylphenyl)sulfonylanilino)acetamide
CID 24609009
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-phenylpropyl)acetamide
CID 133244625
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 126033598
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 26565937
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1-phenylethyl)acetamide
CID 3139129
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634203
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 92686228

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 53279043) is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is COc1cccc(N(CC(=O)NCc2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is CHEPEVYPAPTRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-26(2)20-14-12-19(13-15-20)17-25-24(28)18-27(21-8-7-9-22(16-21)31-3)32(29,30)23-10-5-4-6-11-23/h4-16H,17-18H2,1-3H3,(H,25,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 453.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 53279043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).