N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride

C12H20ClN3O4S — CID 86813393

IUPACN-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCCCC(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-2-3-4-10(9-13)14-20(18,19)12-7-5-11(6-8-12)15(16)17;/h5-8,10,14H,2-4,9,13H2,1H3;1H
InChIKeyHRYMRELPHDQQOC-UHFFFAOYSA-N
MW337.83 g/mol
LogP1.81
Rot. Bonds8

About N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride

N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 86813393) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID86813393
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC NameN-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCCCC(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-2-3-4-10(9-13)14-20(18,19)12-7-5-11(6-8-12)15(16)17;/h5-8,10,14H,2-4,9,13H2,1H3;1H
InChIKeyHRYMRELPHDQQOC-UHFFFAOYSA-N
XLogP1.81
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 51.81
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

N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
N-(1-aminohexan-2-yl)benzenesulfonamide;hydrochloride
CID 119993034
N-(1-aminohexan-2-yl)-6-nitropyridine-3-sulfonamide
CID 80696978
N-(1-aminohexan-2-yl)-4-tert-butylbenzenesulfonamide
CID 80697930
N-(1-aminohexan-2-yl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119992966
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(1-aminohexan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 80697633
4-N-(1-aminohexan-2-yl)-1-N-cyclopropylbenzene-1,4-disulfonamide
CID 119993234
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-(1-aminohexan-2-yl)-4-(butylsulfonylamino)benzenesulfonamide;hydrochloride
CID 119993076
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
N-(1-aminohexan-2-yl)-4-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 119993050

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride (CID 86813393) is N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride is CCCCC(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is HRYMRELPHDQQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S.ClH/c1-2-3-4-10(9-13)14-20(18,19)12-7-5-11(6-8-12)15(16)17;/h5-8,10,14H,2-4,9,13H2,1H3;1H.
What are the key properties of N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride?
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 337.83 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 86813393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).