N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

C26H27N3O6S — CID 1278436

IUPACN-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H27N3O6S/c1-4-35-22-11-9-21(10-12-22)29(18-26(30)28-20-7-5-19(6-8-20)15-16-27)36(31,32)23-13-14-24(33-2)25(17-23)34-3/h5-14,17H,4,15,18H2,1-3H3,(H,28,30)
InChIKeyFXDANYDMIGUXBB-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.00
Rot. Bonds11

About N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (PubChem CID 1278436) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
PubChem CID1278436
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H27N3O6S/c1-4-35-22-11-9-21(10-12-22)29(18-26(30)28-20-7-5-19(6-8-20)15-16-27)36(31,32)23-13-14-24(33-2)25(17-23)34-3/h5-14,17H,4,15,18H2,1-3H3,(H,28,30)
InChIKeyFXDANYDMIGUXBB-UHFFFAOYSA-N
XLogP4.00
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-ethoxyphenyl)acetamide
CID 53280603
methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 2958057
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethylphenyl)acetamide
CID 53280565
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 126033400
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3-methoxyphenyl)acetamide
CID 53280585
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502251
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796916
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 1129944
N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43899594
N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2971884
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 1288778
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (CID 1278436) is N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The InChIKey is FXDANYDMIGUXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-4-35-22-11-9-21(10-12-22)29(18-26(30)28-20-7-5-19(6-8-20)15-16-27)36(31,32)23-13-14-24(33-2)25(17-23)34-3/h5-14,17H,4,15,18H2,1-3H3,(H,28,30).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide has a molecular weight of 509.58 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is sourced from PubChem (CID 1278436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).