N-(6-amino-2-nitrohexyl)benzenesulfonamide

C12H19N3O4S — CID 121012249

IUPACN-(6-amino-2-nitrohexyl)benzenesulfonamide
SMILESNCCCCC(CNS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c13-9-5-4-6-11(15(16)17)10-14-20(18,19)12-7-2-1-3-8-12/h1-3,7-8,11,14H,4-6,9-10,13H2
InChIKeyDAUDBGUKUGSGIC-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.74
Rot. Bonds9

About N-(6-amino-2-nitrohexyl)benzenesulfonamide

N-(6-amino-2-nitrohexyl)benzenesulfonamide (PubChem CID 121012249) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(6-amino-2-nitrohexyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-2-nitrohexyl)benzenesulfonamide
PubChem CID121012249
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(6-amino-2-nitrohexyl)benzenesulfonamide
SMILESNCCCCC(CNS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c13-9-5-4-6-11(15(16)17)10-14-20(18,19)12-7-2-1-3-8-12/h1-3,7-8,11,14H,4-6,9-10,13H2
InChIKeyDAUDBGUKUGSGIC-UHFFFAOYSA-N
XLogP0.74
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-amino-2-methylbutyl)benzenesulfonamide
CID 66091403
N-(4-aminobutyl)-4-phenylbenzenesulfonamide
CID 11601917
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
N-(2-methylheptyl)benzenesulfonamide
CID 143260336
N-[2-(aminomethoxy)propyl]benzenesulfonamide
CID 172608370
N-(5-aminopentyl)-4-phenoxybenzenesulfonamide
CID 58080264
N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512552
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
N-[4-(5-aminopentylamino)phenyl]benzenesulfonamide
CID 59230924
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
N-(4-amino-2-methylbutyl)-4-methylbenzenesulfonamide
CID 66092322
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-nitrohexyl)benzenesulfonamide?
The IUPAC name of N-(6-amino-2-nitrohexyl)benzenesulfonamide (CID 121012249) is N-(6-amino-2-nitrohexyl)benzenesulfonamide.
What is the SMILES notation for N-(6-amino-2-nitrohexyl)benzenesulfonamide?
The canonical SMILES for N-(6-amino-2-nitrohexyl)benzenesulfonamide is NCCCCC(CNS(=O)(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-(6-amino-2-nitrohexyl)benzenesulfonamide?
The InChIKey is DAUDBGUKUGSGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c13-9-5-4-6-11(15(16)17)10-14-20(18,19)12-7-2-1-3-8-12/h1-3,7-8,11,14H,4-6,9-10,13H2.
What are the key properties of N-(6-amino-2-nitrohexyl)benzenesulfonamide?
N-(6-amino-2-nitrohexyl)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-nitrohexyl)benzenesulfonamide is sourced from PubChem (CID 121012249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).