4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide

C12H19N3O4S — CID 62145819

IUPAC4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-5-10(4-2)14-20(18,19)12-7-6-9(13)8-11(12)15(16)17/h6-8,10,14H,3-5,13H2,1-2H3
InChIKeyFWALAGIFOPVLLT-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.03
Rot. Bonds7

About 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide

4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide (PubChem CID 62145819) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
PubChem CID62145819
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-5-10(4-2)14-20(18,19)12-7-6-9(13)8-11(12)15(16)17/h6-8,10,14H,3-5,13H2,1-2H3
InChIKeyFWALAGIFOPVLLT-UHFFFAOYSA-N
XLogP2.03
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
5-amino-2-ethoxy-N-hexan-3-ylbenzenesulfonamide
CID 62118600
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682
4-amino-N-(2,2-dimethylcyclopropyl)-2-nitrobenzenesulfonamide
CID 62156942
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 65192608
4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide (CID 62145819) is 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide is CCCC(CC)NS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide?
The InChIKey is FWALAGIFOPVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-5-10(4-2)14-20(18,19)12-7-6-9(13)8-11(12)15(16)17/h6-8,10,14H,3-5,13H2,1-2H3.
What are the key properties of 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide?
4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62145819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).