2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C24H25F2N3O3S — CID 11005226

IUPAC2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIInChI=1S/C24H25F2N3O3S/c1-29(2)19-10-8-17(9-11-19)15-27-23(30)14-20-21(25)12-13-22(24(20)26)28-33(31,32)16-18-6-4-3-5-7-18/h3-13,28H,14-16H2,1-2H3,(H,27,30)
InChIKeyVEKDJUKJLMGDLS-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.83
Rot. Bonds9

About 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 11005226) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID11005226
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIInChI=1S/C24H25F2N3O3S/c1-29(2)19-10-8-17(9-11-19)15-27-23(30)14-20-21(25)12-13-22(24(20)26)28-33(31,32)16-18-6-4-3-5-7-18/h3-13,28H,14-16H2,1-2H3,(H,27,30)
InChIKeyVEKDJUKJLMGDLS-UHFFFAOYSA-N
XLogP3.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide
CID 11059085
N-(3,4-difluoro-2-hydroxyphenyl)-1-phenylmethanesulfonamide
CID 69009630
5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide
CID 10973463
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 9202810
2-(2,6-difluorophenyl)-N-[[4-(methylamino)phenyl]methyl]acetamide
CID 166293058
2-[3-(benzylsulfanylamino)-2,6-difluorophenyl]-N-[[3-(diaminomethyl)phenyl]methyl]acetamide
CID 142085699
N-benzyl-2-(4-chloro-2-fluorophenyl)acetamide
CID 56920126
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
N-(5-ethyl-2-fluoro-4-methylphenyl)-1-phenylmethanesulfonamide
CID 170149320
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
N'-(2,3-difluorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]oxamide
CID 86856678

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 11005226) is 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is CN(C)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is VEKDJUKJLMGDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-29(2)19-10-8-17(9-11-19)15-27-23(30)14-20-21(25)12-13-22(24(20)26)28-33(31,32)16-18-6-4-3-5-7-18/h3-13,28H,14-16H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 473.55 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 11005226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).