4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide

C20H26N4O4S — CID 133332385

IUPAC4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)N(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O4S/c1-16-10-11-22(12-13-23(16)15-17-6-4-3-5-7-17)19-9-8-18(29(27,28)21-2)14-20(19)24(25)26/h3-9,14,16,21H,10-13,15H2,1-2H3
InChIKeyHOMAQSSFLJWPCV-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.60
Rot. Bonds6

About 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133332385) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133332385
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)N(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O4S/c1-16-10-11-22(12-13-23(16)15-17-6-4-3-5-7-17)19-9-8-18(29(27,28)21-2)14-20(19)24(25)26/h3-9,14,16,21H,10-13,15H2,1-2H3
InChIKeyHOMAQSSFLJWPCV-UHFFFAOYSA-N
XLogP2.60
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
CID 133332510
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133406415
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
CID 133332394

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 133332385) is 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(C)N(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is HOMAQSSFLJWPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-16-10-11-22(12-13-23(16)15-17-6-4-3-5-7-17)19-9-8-18(29(27,28)21-2)14-20(19)24(25)26/h3-9,14,16,21H,10-13,15H2,1-2H3.
What are the key properties of 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133332385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).