2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

C22H26N4O6S — CID 46613626

IUPAC2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O6S/c27-21-12-2-1-5-14-25(21)15-7-13-23-22(28)19-10-3-4-11-20(19)24-33(31,32)18-9-6-8-17(16-18)26(29)30/h3-4,6,8-11,16,24H,1-2,5,7,12-15H2,(H,23,28)
InChIKeyAHZBZMOTSJJEQY-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.92
Rot. Bonds9

About 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (PubChem CID 46613626) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
PubChem CID46613626
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O6S/c27-21-12-2-1-5-14-25(21)15-7-13-23-22(28)19-10-3-4-11-20(19)24-33(31,32)18-9-6-8-17(16-18)26(29)30/h3-4,6,8-11,16,24H,1-2,5,7,12-15H2,(H,23,28)
InChIKeyAHZBZMOTSJJEQY-UHFFFAOYSA-N
XLogP2.92
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2359615
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 34841380
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802488
N-[2-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 55362792
2-(2-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802483
2-methoxy-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802433
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
3-[(4-fluorophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25161910
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (CID 46613626) is 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The canonical SMILES for 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is O=C(NCCCN1CCCCCC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The InChIKey is AHZBZMOTSJJEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c27-21-12-2-1-5-14-25(21)15-7-13-23-22(28)19-10-3-4-11-20(19)24-33(31,32)18-9-6-8-17(16-18)26(29)30/h3-4,6,8-11,16,24H,1-2,5,7,12-15H2,(H,23,28).
What are the key properties of 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide has a molecular weight of 474.54 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is sourced from PubChem (CID 46613626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).