N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide

C13H21N3O5S — CID 119992979

IUPACN-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-3-4-5-10(9-14)15-22(19,20)13-7-6-11(21-2)8-12(13)16(17)18/h6-8,10,15H,3-5,9,14H2,1-2H3
InChIKeyBSICYVHAIFLVDY-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.40
Rot. Bonds9

About N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide

N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 119992979) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID119992979
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC NameN-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-3-4-5-10(9-14)15-22(19,20)13-7-6-11(21-2)8-12(13)16(17)18/h6-8,10,15H,3-5,9,14H2,1-2H3
InChIKeyBSICYVHAIFLVDY-UHFFFAOYSA-N
XLogP1.40
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-(1-aminohexan-2-yl)-2-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 120712542
N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120712495
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-(4-methoxy-2-nitrophenyl)sulfonylpentanamide
CID 47052146
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate
CID 119993010

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide (CID 119992979) is N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide is CCCCC(CN)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is BSICYVHAIFLVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-3-4-5-10(9-14)15-22(19,20)13-7-6-11(21-2)8-12(13)16(17)18/h6-8,10,15H,3-5,9,14H2,1-2H3.
What are the key properties of N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 119992979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).