2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide

C22H29ClN4O3S — CID 16618242

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29ClN4O3S/c1-25(2)31(29,30)19-9-10-20(23)21(15-19)24-22(28)17-27-12-6-11-26(13-14-27)16-18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16-17H2,1-2H3,(H,24,28)
InChIKeyAGYLIFPHBWTQQR-UHFFFAOYSA-N
MW465.02 g/mol
LogP2.74
Rot. Bonds7

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide (PubChem CID 16618242) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
PubChem CID16618242
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29ClN4O3S/c1-25(2)31(29,30)19-9-10-20(23)21(15-19)24-22(28)17-27-12-6-11-26(13-14-27)16-18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16-17H2,1-2H3,(H,24,28)
InChIKeyAGYLIFPHBWTQQR-UHFFFAOYSA-N
XLogP2.74
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
N-(2-chlorophenyl)-2-[4-[[3-(dimethylsulfamoyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 29162437
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7746228
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742574
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4804966
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-(N-methylanilino)propanamide
CID 51170623
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527
N-(2-chloro-5-methylsulfonylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetamide
CID 86913214
2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 55511052

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide (CID 16618242) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide?
The InChIKey is AGYLIFPHBWTQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-25(2)31(29,30)19-9-10-20(23)21(15-19)24-22(28)17-27-12-6-11-26(13-14-27)16-18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16-17H2,1-2H3,(H,24,28).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide has a molecular weight of 465.02 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 16618242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).