2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide

C21H33N3O5S — CID 25023563

IUPAC2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
SMILESO=C1CCCCCCCCCCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CCCN1
InChIInChI=1S/C21H33N3O5S/c25-21-16-8-6-4-2-1-3-5-7-12-18(13-11-17-22-21)23-30(28,29)20-15-10-9-14-19(20)24(26)27/h9-10,14-15,18,23H,1-8,11-13,16-17H2,(H,22,25)
InChIKeyBGMLWWCIIYZKLD-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.05
Rot. Bonds4

About 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide

2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide (PubChem CID 25023563) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
PubChem CID25023563
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
SMILESO=C1CCCCCCCCCCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CCCN1
InChIInChI=1S/C21H33N3O5S/c25-21-16-8-6-4-2-1-3-5-7-12-18(13-11-17-22-21)23-30(28,29)20-15-10-9-14-19(20)24(26)27/h9-10,14-15,18,23H,1-8,11-13,16-17H2,(H,22,25)
InChIKeyBGMLWWCIIYZKLD-UHFFFAOYSA-N
XLogP4.05
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 1346615
Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
N-cycloheptyl-1-(4-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57391544
N-cycloheptyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57393387
N-[2-(diethylamino)ethyl]-1-(3-nitrobenzenesulfonyl)piperidine-2-carboxamide
CID 4600938
3-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide
CID 25023503
3-nitro-N-[2-(2-oxo-azacyclotridec-1-yl)ethyl]benzenesulfonamide
CID 25023621
N-cycloheptyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57396878
3-Cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 1342322
Cambridge id 6609538
CID 1346069
N-(methylethyl)-2-{[(2-nitrophenyl)sulfonyl]phenylamino}acetamide
CID 1721734
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(2-nitrophenyl)sulfonylamino]acetyl]amino]hexanamide
CID 172439784

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide (CID 25023563) is 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide is O=C1CCCCCCCCCCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CCCN1.
What is the InChIKey of 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
The InChIKey is BGMLWWCIIYZKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c25-21-16-8-6-4-2-1-3-5-7-12-18(13-11-17-22-21)23-30(28,29)20-15-10-9-14-19(20)24(26)27/h9-10,14-15,18,23H,1-8,11-13,16-17H2,(H,22,25).
What are the key properties of 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide?
2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide has a molecular weight of 439.58 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(16-oxo-azacyclohexadec-5-yl)benzenesulfonamide is sourced from PubChem (CID 25023563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).